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IBS-ZINC02242254

 MMsINC code: MMs01813766
Type: Neutral
Formula: C23H20N4O2
SMILES:   O=C(NC1=N\C(\c2c1cccc2)=C(/C(=O)N1CCCCC1)\C#N)c1ccccc1
InChI:   InChI=1/C23H20N4O2/c24-15-19(23(29)27-13-7-2-8-14-27)20-17-11-5-6-12-18(17)21(25-20)26-22(28)16-9-3-1-4-10-16/h1,3-6,9-12H,2,7-8,13-14H2,(H,25,26,28)/b20-19+

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Potential Energy
Epot(MMFF94)=92.3797 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.439 g/mol  logS: -5.68245  SlogP: 3.12398  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0587807  Sterimol/B1: 3.48163  Sterimol/B2: 4.44618  Sterimol/B3: 4.91773
  Sterimol/B4: 7.2762  Sterimol/L: 18.6785 
 
 Surface and Volume Properties
  Accessible surface: 651.286  Positive charged surface: 379.355  Negative charged surface: 271.93  Volume: 370.875
  Hydrophobic surface: 505.467  Hydrophilic surface: 145.819
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.