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CHEMBRIDGE-ZINC02881105

MMsINC code: MMs00733902

Type: Ionized
Formula: C20H26Cl2N2O+2
SMILES:   Clc1cccc(Cl)c1OCCC[NH+]1CC[NH+](CC1)Cc1ccccc1
InChI:   InChI=1/C20H24Cl2N2O/c21-18-8-4-9-19(22)20(18)25-15-5-10-23-11-13-24(14-12-23)16-17-6-2-1-3-7-17/h1-4,6-9H,5,10-16H2/p+2

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=122.934 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.347 g/mol  logS: -4.76935  SlogP: 2.0123  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0444379  Sterimol/B1: 2.86334  Sterimol/B2: 3.56032  Sterimol/B3: 4.04858
  Sterimol/B4: 6.69179  Sterimol/L: 20.1515 
 
 Surface and Volume Properties
  Accessible surface: 674.124  Positive charged surface: 414.779  Negative charged surface: 259.344  Volume: 374.625
  Hydrophobic surface: 623.643  Hydrophilic surface: 50.481
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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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MMs00733901
CHEMBRIDGE-ZINC02881105