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PUBCHEM-ZINC03741511

 MMsINC code: MMs03066936
Type: Neutral
Formula: C20H21ClN2O2
SMILES:   Clc1c2c([nH]c(-c3cc4OCOc4cc3)c2CCCCN)c(cc1)C
InChI:   InChI=1/C20H21ClN2O2/c1-12-5-7-15(21)18-14(4-2-3-9-22)20(23-19(12)18)13-6-8-16-17(10-13)25-11-24-16/h5-8,10,23H,2-4,9,11,22H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.7803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.853 g/mol  logS: -5.04975  SlogP: 4.80679  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107122  Sterimol/B1: 2.48971  Sterimol/B2: 4.07534  Sterimol/B3: 4.67422
  Sterimol/B4: 9.06591  Sterimol/L: 14.0306 
 
 Surface and Volume Properties
  Accessible surface: 605.401  Positive charged surface: 389.477  Negative charged surface: 211.048  Volume: 336.625
  Hydrophobic surface: 466.304  Hydrophilic surface: 139.097
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03066937
PUBCHEM-ZINC03741511