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CHEMBRIDGE-ZINC02489847

MMsINC code: MMs00710712

Type: Tautomer
Formula: C17H32Cl2N3+3
SMILES:   Clc1cc(Cl)ccc1C[NH+](CCC[NH+](C)C)CCC[NH+](C)C
InChI:   InChI=1/C17H29Cl2N3/c1-20(2)9-5-11-22(12-6-10-21(3)4)14-15-7-8-16(18)13-17(15)19/h7-8,13H,5-6,9-12,14H2,1-4H3/p+3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=67.7447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.37 g/mol  logS: -2.85106  SlogP: -0.2861  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107091  Sterimol/B1: 2.90397  Sterimol/B2: 3.90379  Sterimol/B3: 5.14612
  Sterimol/B4: 8.16024  Sterimol/L: 16.969 
 
 Surface and Volume Properties
  Accessible surface: 658.697  Positive charged surface: 493.954  Negative charged surface: 164.743  Volume: 365.375
  Hydrophobic surface: 534.754  Hydrophilic surface: 123.943
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  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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MMs00710711
CHEMBRIDGE-ZINC02489847