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PUBCHEM-ZINC05897589

 MMsINC code: MMs03434376
Type: Neutral
Formula: C23H21ClN3O+
SMILES:   Clc1ccccc1C(=O)NC(C)c1[n+](c2c([nH]1)cccc2)Cc1ccccc1
InChI:   InChI=1/C23H20ClN3O/c1-16(25-23(28)18-11-5-6-12-19(18)24)22-26-20-13-7-8-14-21(20)27(22)15-17-9-3-2-4-10-17/h2-14,16H,15H2,1H3,(H,25,28)/p+1/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.894 g/mol  logS: -6.24945  SlogP: 5.01  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108091  Sterimol/B1: 1.969  Sterimol/B2: 5.30702  Sterimol/B3: 6.4617
  Sterimol/B4: 6.98588  Sterimol/L: 15.9198 
 
 Surface and Volume Properties
  Accessible surface: 638.271  Positive charged surface: 334.796  Negative charged surface: 303.476  Volume: 374.125
  Hydrophobic surface: 560.709  Hydrophilic surface: 77.562
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.