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NCID-ZINC01629230

 MMsINC code: MMs02274837
Type: Neutral
Formula: C22H20ClNO
SMILES:   Cl\C(=C(/c1ccc(OCCN)cc1)\c1ccccc1)\c1ccccc1
InChI:   InChI=1/C22H20ClNO/c23-22(19-9-5-2-6-10-19)21(17-7-3-1-4-8-17)18-11-13-20(14-12-18)25-16-15-24/h1-14H,15-16,24H2/b22-21+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.861 g/mol  logS: -5.98222  SlogP: 4.99679  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12528  Sterimol/B1: 2.36851  Sterimol/B2: 3.47176  Sterimol/B3: 3.77891
  Sterimol/B4: 10.5375  Sterimol/L: 14.8405 
 
 Surface and Volume Properties
  Accessible surface: 622.582  Positive charged surface: 383.355  Negative charged surface: 239.227  Volume: 349.5
  Hydrophobic surface: 554.754  Hydrophilic surface: 67.828
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02274838
NCID-ZINC01629230