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CHEMBRIDGE-ZINC02836637

 MMsINC code: MMs00722975
Type: Neutral
Formula: C20H22Cl2N2O
SMILES:   Clc1cc2c3cc(Cl)ccc3n(c2cc1)CC(O)CNC1CCCC1
InChI:   InChI=1/C20H22Cl2N2O/c21-13-5-7-19-17(9-13)18-10-14(22)6-8-20(18)24(19)12-16(25)11-23-15-3-1-2-4-15/h5-10,15-16,23,25H,1-4,11-12H2/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.4337 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.315 g/mol  logS: -5.40437  SlogP: 5.2608  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0436482  Sterimol/B1: 2.8191  Sterimol/B2: 3.35401  Sterimol/B3: 3.36991
  Sterimol/B4: 9.72758  Sterimol/L: 16.4678 
 
 Surface and Volume Properties
  Accessible surface: 633.085  Positive charged surface: 333.072  Negative charged surface: 288.289  Volume: 353.75
  Hydrophobic surface: 594.722  Hydrophilic surface: 38.363
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs00722976
CHEMBRIDGE-ZINC02836637