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PUBCHEM-ZINC06407982

 MMsINC code: MMs03711599
Type: Neutral
Formula: C25H20ClN3O2
SMILES:   Clc1ccccc1COc1ccc(cc1OC)\C=C(\C#N)/c1[nH]c2cc(ccc2n1)C
InChI:   InChI=1/C25H20ClN3O2/c1-16-7-9-21-22(11-16)29-25(28-21)19(14-27)12-17-8-10-23(24(13-17)30-2)31-15-18-5-3-4-6-20(18)26/h3-13H,15H2,1-2H3,(H,28,29)/b19-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.907 g/mol  logS: -7.34751  SlogP: 6.4429  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0117759  Sterimol/B1: 3.17716  Sterimol/B2: 3.43901  Sterimol/B3: 4.57586
  Sterimol/B4: 7.37632  Sterimol/L: 23.2944 
 
 Surface and Volume Properties
  Accessible surface: 736.95  Positive charged surface: 414.092  Negative charged surface: 322.859  Volume: 405.125
  Hydrophobic surface: 636.354  Hydrophilic surface: 100.596
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.