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CHEMBRIDGE-ZINC04996818

 MMsINC code: MMs00824111
Type: Neutral
Formula: C21H24ClN2+
SMILES:   Clc1cc2[nH+]c(N(Cc3ccccc3)CCCC)cc(c2cc1)C
InChI:   InChI=1/C21H23ClN2/c1-3-4-12-24(15-17-8-6-5-7-9-17)21-13-16(2)19-11-10-18(22)14-20(19)23-21/h5-11,13-14H,3-4,12,15H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.8478 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.89 g/mol  logS: -6.20801  SlogP: 5.68882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.209818  Sterimol/B1: 3.17233  Sterimol/B2: 3.2619  Sterimol/B3: 5.43243
  Sterimol/B4: 9.38686  Sterimol/L: 14.3233 
 
 Surface and Volume Properties
  Accessible surface: 629.825  Positive charged surface: 365.379  Negative charged surface: 258.593  Volume: 350.75
  Hydrophobic surface: 590.313  Hydrophilic surface: 39.512
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00824112
CHEMBRIDGE-ZINC04996818