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COMGENEX-ZINC06711970

 MMsINC code: MMs01191638
Type: Ionized
Formula: C22H27ClN3O+
SMILES:   Clc1ccc(cc1)C(CC(=O)NCC[NH+](C)C)c1c2c(n(c1)C)cccc2
InChI:   InChI=1/C22H26ClN3O/c1-25(2)13-12-24-22(27)14-19(16-8-10-17(23)11-9-16)20-15-26(3)21-7-5-4-6-18(20)21/h4-11,15,19H,12-14H2,1-3H3,(H,24,27)/p+1/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.6618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.931 g/mol  logS: -3.90856  SlogP: 2.9736  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129358  Sterimol/B1: 2.43636  Sterimol/B2: 2.91622  Sterimol/B3: 7.65755
  Sterimol/B4: 9.18464  Sterimol/L: 17.3456 
 
 Surface and Volume Properties
  Accessible surface: 683.322  Positive charged surface: 458.055  Negative charged surface: 220.839  Volume: 390.75
  Hydrophobic surface: 580.687  Hydrophilic surface: 102.635
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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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Parent related molecule:


MMs01191637
COMGENEX-ZINC06711970