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PUBCHEM-ZINC00515703

 MMsINC code: MMs02698375
Type: Neutral
Formula: C21H18ClN3
SMILES:   Clc1ccccc1/C(=C/c1cc(n(c1C)-c1ncc(cc1)C)C)/C#N
InChI:   InChI=1/C21H18ClN3/c1-14-8-9-21(24-13-14)25-15(2)10-17(16(25)3)11-18(12-23)19-6-4-5-7-20(19)22/h4-11,13H,1-3H3/b18-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.185 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.849 g/mol  logS: -4.75487  SlogP: 5.51514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0430227  Sterimol/B1: 2.99485  Sterimol/B2: 3.56061  Sterimol/B3: 4.42047
  Sterimol/B4: 6.12404  Sterimol/L: 18.6083 
 
 Surface and Volume Properties
  Accessible surface: 608.559  Positive charged surface: 319.907  Negative charged surface: 288.652  Volume: 342.125
  Hydrophobic surface: 537.937  Hydrophilic surface: 70.622
 
 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: no related molecules available.