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PUBCHEM-ZINC05955291

 MMsINC code: MMs03458993
Type: Neutral
Formula: C19H40ClN7+2
SMILES:   Clc1nc(nc(n1)NCC[N+](CC)(CC)CC)NCC[N+](CC)(CC)CC
InChI:   InChI=1/C19H40ClN7/c1-7-26(8-2,9-3)15-13-21-18-23-17(20)24-19(25-18)22-14-16-27(10-4,11-5)12-6/h7-16H2,1-6H3,(H2,21,22,23,24,25)/q+2

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Potential Energy
Epot(MMFF94)=101.489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.031 g/mol  logS: -4.08091  SlogP: 3.1018  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0353668  Sterimol/B1: 2.8801  Sterimol/B2: 4.82387  Sterimol/B3: 4.82417
  Sterimol/B4: 6.16367  Sterimol/L: 21.6115 
 
 Surface and Volume Properties
  Accessible surface: 716.668  Positive charged surface: 500.73  Negative charged surface: 215.938  Volume: 407.375
  Hydrophobic surface: 461.894  Hydrophilic surface: 254.774
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.