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PUBCHEM-ZINC03739747

 MMsINC code: MMs03065983
Type: Neutral
Formula: C20H21ClN2O2
SMILES:   Clc1cc2c([nH]c(-c3cc4OCCOc4cc3)c2CCCCN)cc1
InChI:   InChI=1/C20H21ClN2O2/c21-14-5-6-17-16(12-14)15(3-1-2-8-22)20(23-17)13-4-7-18-19(11-13)25-10-9-24-18/h4-7,11-12,23H,1-3,8-10,22H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.1332 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.853 g/mol  logS: -5.18378  SlogP: 4.54087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0983  Sterimol/B1: 2.527  Sterimol/B2: 5.015  Sterimol/B3: 5.76403
  Sterimol/B4: 7.88598  Sterimol/L: 17.0572 
 
 Surface and Volume Properties
  Accessible surface: 613.111  Positive charged surface: 401.572  Negative charged surface: 207.147  Volume: 339.75
  Hydrophobic surface: 504.44  Hydrophilic surface: 108.671
 
 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


MMs03065984
PUBCHEM-ZINC03739747