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PUBCHEM-ZINC03737864

 MMsINC code: MMs03064941
Type: Neutral
Formula: C21H23ClN2O
SMILES:   Clc1cc2c3c([nH]c2cc1)C(NCC3)c1ccc(OCC)cc1CC
InChI:   InChI=1/C21H23ClN2O/c1-3-13-11-15(25-4-2)6-7-16(13)20-21-17(9-10-23-20)18-12-14(22)5-8-19(18)24-21/h5-8,11-12,20,23-24H,3-4,9-10H2,1-2H3/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.044 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.881 g/mol  logS: -5.62099  SlogP: 5.11294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.220628  Sterimol/B1: 2.03468  Sterimol/B2: 2.37554  Sterimol/B3: 6.94719
  Sterimol/B4: 7.96499  Sterimol/L: 17.3599 
 
 Surface and Volume Properties
  Accessible surface: 614.597  Positive charged surface: 371.776  Negative charged surface: 237.411  Volume: 346.75
  Hydrophobic surface: 539.306  Hydrophilic surface: 75.291
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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


MMs03064942
PUBCHEM-ZINC03737864