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ENAMINE-ZINC06786576

 MMsINC code: MMs01696672
Type: Neutral
Formula: C20H20ClNO2
SMILES:   Clc1cc2c(OC(=O)C=C2CN(Cc2ccc(cc2)C)C)cc1C
InChI:   InChI=1/C20H20ClNO2/c1-13-4-6-15(7-5-13)11-22(3)12-16-9-20(23)24-19-8-14(2)18(21)10-17(16)19/h4-10H,11-12H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.846 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.838 g/mol  logS: -5.81506  SlogP: 4.65764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0941042  Sterimol/B1: 2.33838  Sterimol/B2: 3.87029  Sterimol/B3: 5.34901
  Sterimol/B4: 7.02985  Sterimol/L: 16.7047 
 
 Surface and Volume Properties
  Accessible surface: 590.949  Positive charged surface: 330.893  Negative charged surface: 260.056  Volume: 328.375
  Hydrophobic surface: 510.926  Hydrophilic surface: 80.023
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs01696673
ENAMINE-ZINC06786576