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PUBCHEM-ZINC02745225

 MMsINC code: MMs02915308
Type: Neutral
Formula: C20H20Cl2N2O
SMILES:   Clc1cccc(Cl)c1C(=O)N1CCN(CC1)C\C=C\c1ccccc1
InChI:   InChI=1/C20H20Cl2N2O/c21-17-9-4-10-18(22)19(17)20(25)24-14-12-23(13-15-24)11-5-8-16-6-2-1-3-7-16/h1-10H,11-15H2/b8-5+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.7569 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.299 g/mol  logS: -5.21405  SlogP: 4.4646  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0648753  Sterimol/B1: 2.88471  Sterimol/B2: 4.56691  Sterimol/B3: 4.84835
  Sterimol/B4: 7.24104  Sterimol/L: 17.0594 
 
 Surface and Volume Properties
  Accessible surface: 623.813  Positive charged surface: 326.827  Negative charged surface: 296.986  Volume: 352.5
  Hydrophobic surface: 579.431  Hydrophilic surface: 44.382
 
 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


MMs02915309
PUBCHEM-ZINC02745225