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COMGENEX-ZINC00696884

 MMsINC code: MMs01124972
Type: Neutral
Formula: C23H18N4O4
SMILES:   O1c2cc(ccc2OC1)-c1nc(OC)nn1-c1ccc(NC(=O)c2ccccc2)cc1
InChI:   InChI=1/C23H18N4O4/c1-29-23-25-21(16-7-12-19-20(13-16)31-14-30-19)27(26-23)18-10-8-17(9-11-18)24-22(28)15-5-3-2-4-6-15/h2-13H,14H2,1H3,(H,24,28)

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Potential Energy
Epot(MMFF94)=144.306 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.421 g/mol  logS: -6.96412  SlogP: 3.9239  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.057214  Sterimol/B1: 2.05479  Sterimol/B2: 3.59242  Sterimol/B3: 3.7237
  Sterimol/B4: 11.5427  Sterimol/L: 18.2493 
 
 Surface and Volume Properties
  Accessible surface: 684.216  Positive charged surface: 426.842  Negative charged surface: 257.375  Volume: 377.25
  Hydrophobic surface: 543.687  Hydrophilic surface: 140.529
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.