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AURORAFEINCHEMIE-ZINC05451146

 MMsINC code: MMs00475473
Type: Neutral
Formula: C22H20N4O
SMILES:   O=C(NC(C)c1n2c(nn1)C=CC=C2)C(c1ccccc1)c1ccccc1
InChI:   InChI=1/C22H20N4O/c1-16(21-25-24-19-14-8-9-15-26(19)21)23-22(27)20(17-10-4-2-5-11-17)18-12-6-3-7-13-18/h2-16,20H,1H3,(H,23,27)/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=94.5279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.429 g/mol  logS: -4.38699  SlogP: 3.8804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124935  Sterimol/B1: 2.09443  Sterimol/B2: 5.56048  Sterimol/B3: 5.90943
  Sterimol/B4: 6.19315  Sterimol/L: 16.2926 
 
 Surface and Volume Properties
  Accessible surface: 622.921  Positive charged surface: 336.074  Negative charged surface: 286.847  Volume: 353.5
  Hydrophobic surface: 535.98  Hydrophilic surface: 86.941
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.