3DMET: B00612

Universal description

 
Entry B00612
Name NG,NG-dimethyl-L-arginine; N,N-dimethylarginine; Nω,Nω-dimethyl-L-arginine; ADMA
Formula C8H18N4O2
Weight 202.255
Canonical SMILES CN(C)C(=N)NCCC[C@H](N)C(=O)O
InChI 1/C8H18N4O2/c1-12(2)8(10)11-5-3-4-6(9)7(13)14/h6H,3-5,9H2,1-2H3,(H2,10,11)(H,13,14)/t6-/m0/s1
KEGG C03626
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by JSmol)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 202.258
LogP(o/w) -2.60973
SlogP -0.73553
LogS 0.21016
SMR 5.42616
TPSA (A2) 102.44
Number of rings 0
Number of atoms 32
   Chiral atoms 1
   H-bond acceptor 4
   H-bond donor 5
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 0
    Heavy atoms 14
Number of bonds 31
   Single bonds 29
   Rotatable single bonds 6
   Double bonds 2
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 203.625
ASA (A2) 447.696
VSA (A2) 253.613
Density 0.993287
Diameter 9
Dipole (debye) 0.966724
Globularity 0.0328013
Potential energy (kcal/mol) -23.6588
   angle bend energy 6.75429
   electrostatic energy -50.538
   non-bond energy -32.1707
   out-of-plane energy 0.0747673
   solvation energy -16.8673
   bond stretch-bend energy 0.403512
   torsion energy -0.286285
   Van del Waals energy 18.3673