3DMET: B01325

Universal description

 
Entry B01325
Name spermine; N,N'-bis(3-aminopropyl)-1,4-butanediamine
Formula C10H26N4
Weight 202.342
Canonical SMILES NCCCNCCCCNCCCN
InChI 1/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2
KEGG C00750
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by JSmol)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 202.346
LogP(o/w) -0.556
SlogP -0.3566
LogS 0.68578
SMR 6.23162
TPSA (A2) 76.1
Number of rings 0
Number of atoms 40
   Chiral atoms 0
   H-bond acceptor 4
   H-bond donor 4
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 0
    Heavy atoms 14
Number of bonds 39
   Single bonds 39
   Rotatable single bonds 11
   Double bonds 0
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 241
ASA (A2) 533.107
VSA (A2) 294.822
Density 0.83961
Diameter 13
Dipole (debye) 0.584324
Globularity 0.0169785
Potential energy (kcal/mol) -15.5654
   angle bend energy 1.9907
   electrostatic energy -0.280663
   non-bond energy 15.3981
   out-of-plane energy 0
   solvation energy -19.9502
   bond stretch-bend energy 0.0655839
   torsion energy -34.4018
   Van del Waals energy 15.6788