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CHEMBRIDGE-ZINC04990303

 MMsINC code: MMs00822709
Type: Neutral
Formula: C24H25ClN2O
SMILES:   Clc1ccc(Oc2cc(ccc2)CN2CCN(CC2)Cc2ccccc2)cc1
InChI:   InChI=1/C24H25ClN2O/c25-22-9-11-23(12-10-22)28-24-8-4-7-21(17-24)19-27-15-13-26(14-16-27)18-20-5-2-1-3-6-20/h1-12,17H,13-16,18-19H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.93 g/mol  logS: -5.58796  SlogP: 5.9829  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0651329  Sterimol/B1: 2.824  Sterimol/B2: 3.43588  Sterimol/B3: 4.63678
  Sterimol/B4: 7.85675  Sterimol/L: 20.4193 
 
 Surface and Volume Properties
  Accessible surface: 693.632  Positive charged surface: 421.646  Negative charged surface: 271.985  Volume: 391
  Hydrophobic surface: 679.998  Hydrophilic surface: 13.634
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00822710
CHEMBRIDGE-ZINC04990303