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CHEMBRIDGE-ZINC00755687

 MMsINC code: MMs00643808
Type: Neutral
Formula: C20H20Cl2N2O
SMILES:   Clc1cc(Cl)ccc1C(=O)N1CCN(CC1)C\C=C\c1ccccc1
InChI:   InChI=1/C20H20Cl2N2O/c21-17-8-9-18(19(22)15-17)20(25)24-13-11-23(12-14-24)10-4-7-16-5-2-1-3-6-16/h1-9,15H,10-14H2/b7-4+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.8943 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: 0.0926065  Sterimol/B1: 3.4157  Sterimol/B2: 4.67874  Sterimol/B3: 4.90104
  Sterimol/B4: 7.29927  Sterimol/L: 16.0057 
 
 Surface and Volume Properties
  Accessible surface: 632.255  Positive charged surface: 338.713  Negative charged surface: 293.542  Volume: 350.625
  Hydrophobic surface: 590.394  Hydrophilic surface: 41.861
 
 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


MMs00643809
CHEMBRIDGE-ZINC00755687