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PUBCHEM-ZINC03741476

 MMsINC code: MMs03066928
Type: Neutral
Formula: C21H25ClN2O2
SMILES:   Clc1c2c([nH]c(-c3ccc(OC)cc3OC)c2CCCCN)c(cc1)C
InChI:   InChI=1/C21H25ClN2O2/c1-13-7-10-17(22)19-16(6-4-5-11-23)21(24-20(13)19)15-9-8-14(25-2)12-18(15)26-3/h7-10,12,24H,4-6,11,23H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.7407 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.896 g/mol  logS: -5.19541  SlogP: 5.09529  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.231097  Sterimol/B1: 2.16933  Sterimol/B2: 2.74435  Sterimol/B3: 6.85249
  Sterimol/B4: 10.9343  Sterimol/L: 15.7254 
 
 Surface and Volume Properties
  Accessible surface: 655.595  Positive charged surface: 466.445  Negative charged surface: 183.849  Volume: 365
  Hydrophobic surface: 560.798  Hydrophilic surface: 94.797
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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


MMs03066929
PUBCHEM-ZINC03741476