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PUBCHEM-ZINC03731891

 MMsINC code: MMs03061166
Type: Neutral
Formula: C23H22ClNO2
SMILES:   Clc1cc(C2NCCc3c2ccc(OCc2ccccc2)c3)c(OC)cc1
InChI:   InChI=1/C23H22ClNO2/c1-26-22-10-7-18(24)14-21(22)23-20-9-8-19(13-17(20)11-12-25-23)27-15-16-5-3-2-4-6-16/h2-10,13-14,23,25H,11-12,15H2,1H3/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.13 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.887 g/mol  logS: -5.6801  SlogP: 5.52457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113394  Sterimol/B1: 2.16706  Sterimol/B2: 2.49418  Sterimol/B3: 7.89895
  Sterimol/B4: 8.81456  Sterimol/L: 17.2551 
 
 Surface and Volume Properties
  Accessible surface: 661.634  Positive charged surface: 392.697  Negative charged surface: 268.937  Volume: 368.5
  Hydrophobic surface: 635.806  Hydrophilic surface: 25.828
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs03061167
PUBCHEM-ZINC03731891