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PUBCHEM-ZINC06281431

 MMsINC code: MMs03656858
Type: Neutral
Formula: C26H19ClN4
SMILES:   Clc1ccccc1Cn1cc(c2c1cccc2)\C=C(\C#N)/c1[nH]c2cc(ccc2n1)C
InChI:   InChI=1/C26H19ClN4/c1-17-10-11-23-24(12-17)30-26(29-23)19(14-28)13-20-16-31(25-9-5-3-7-21(20)25)15-18-6-2-4-8-22(18)27/h2-13,16H,15H2,1H3,(H,29,30)/b19-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.919 g/mol  logS: -7.43066  SlogP: 6.8583  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.053439  Sterimol/B1: 3.95621  Sterimol/B2: 4.54672  Sterimol/B3: 4.93821
  Sterimol/B4: 7.63301  Sterimol/L: 19.0742 
 
 Surface and Volume Properties
  Accessible surface: 681.134  Positive charged surface: 351.929  Negative charged surface: 323.729  Volume: 405.625
  Hydrophobic surface: 587.274  Hydrophilic surface: 93.86
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.