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PUBCHEM-ZINC05728613

 MMsINC code: MMs03361347
Type: Neutral
Formula: C22H20N4O
SMILES:   O=C(NCCc1ccccc1)\C(=C/c1c[nH]nc1-c1ccc(cc1)C)\C#N
InChI:   InChI=1/C22H20N4O/c1-16-7-9-18(10-8-16)21-20(15-25-26-21)13-19(14-23)22(27)24-12-11-17-5-3-2-4-6-17/h2-10,13,15H,11-12H2,1H3,(H,24,27)(H,25,26)/b19-13-

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Potential Energy
Epot(MMFF94)=91.502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.429 g/mol  logS: -5.5583  SlogP: 3.65097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0829295  Sterimol/B1: 2.3097  Sterimol/B2: 3.17505  Sterimol/B3: 6.96917
  Sterimol/B4: 7.31637  Sterimol/L: 19.5157 
 
 Surface and Volume Properties
  Accessible surface: 666.96  Positive charged surface: 385.133  Negative charged surface: 281.827  Volume: 356.625
  Hydrophobic surface: 490.588  Hydrophilic surface: 176.372
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: no related molecules available.