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CHEMBRIDGE-ZINC05009729

 MMsINC code: MMs00825825
Type: Neutral
Formula: C23H22N4O2
SMILES:   Oc1n(nc(C)c1\C=C\1/C(=NN(C/1=O)c1ccc(cc1)C)C)-c1cc(ccc1)C
InChI:   InChI=1/C23H22N4O2/c1-14-8-10-18(11-9-14)26-22(28)20(16(3)24-26)13-21-17(4)25-27(23(21)29)19-7-5-6-15(2)12-19/h5-13,29H,1-4H3/b20-13-

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Potential Energy
Epot(MMFF94)=144.642 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.455 g/mol  logS: -5.82298  SlogP: 4.30926  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.071361  Sterimol/B1: 2.10949  Sterimol/B2: 3.89031  Sterimol/B3: 4.58908
  Sterimol/B4: 10.2102  Sterimol/L: 17.6678 
 
 Surface and Volume Properties
  Accessible surface: 688.88  Positive charged surface: 407.82  Negative charged surface: 281.06  Volume: 380.375
  Hydrophobic surface: 611.959  Hydrophilic surface: 76.921
 
 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.