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ENAMINE-ZINC05956561

 MMsINC code: MMs01648581
Type: Neutral
Formula: C24H18N4O2
SMILES:   O(CC(=O)Nc1n(nc(c1)-c1ccccc1)-c1ccccc1)c1ccc(cc1)C#N
InChI:   InChI=1/C24H18N4O2/c25-16-18-11-13-21(14-12-18)30-17-24(29)26-23-15-22(19-7-3-1-4-8-19)27-28(23)20-9-5-2-6-10-20/h1-15H,17H2,(H,26,29)

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Potential Energy
Epot(MMFF94)=140.13 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.434 g/mol  logS: -6.64297  SlogP: 4.42848  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00940704  Sterimol/B1: 2.75779  Sterimol/B2: 2.79716  Sterimol/B3: 2.81587
  Sterimol/B4: 11.8339  Sterimol/L: 20.8897 
 
 Surface and Volume Properties
  Accessible surface: 706.957  Positive charged surface: 360.581  Negative charged surface: 346.377  Volume: 380.25
  Hydrophobic surface: 569.996  Hydrophilic surface: 136.961
 
 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.