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PUBCHEM-ZINC03741604

 MMsINC code: MMs03066996
Type: Neutral
Formula: C21H25ClN2O2
SMILES:   Clc1ccc2c([nH]c(-c3c(OC)cccc3OC)c2CCCCN)c1C
InChI:   InChI=1/C21H25ClN2O2/c1-13-16(22)11-10-15-14(7-4-5-12-23)21(24-20(13)15)19-17(25-2)8-6-9-18(19)26-3/h6,8-11,24H,4-5,7,12,23H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.9567 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: 0.324729  Sterimol/B1: 4.22221  Sterimol/B2: 5.33958  Sterimol/B3: 6.36073
  Sterimol/B4: 6.39399  Sterimol/L: 15.0417 
 
 Surface and Volume Properties
  Accessible surface: 645.275  Positive charged surface: 450.629  Negative charged surface: 190.045  Volume: 364.875
  Hydrophobic surface: 559.18  Hydrophilic surface: 86.095
 
 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


MMs03066997
PUBCHEM-ZINC03741604