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CHEMBRIDGE-ZINC01756694

 MMsINC code: MMs00695596
Type: Ionized
Formula: C25H22N3O2-
SMILES:   O=C([O-])c1cc(Nc2nc(nc3c2cccc3)-c2ccc(cc2)C(C)(C)C)ccc1
InChI:   InChI=1/C25H23N3O2/c1-25(2,3)18-13-11-16(12-14-18)22-27-21-10-5-4-9-20(21)23(28-22)26-19-8-6-7-17(15-19)24(29)30/h4-15H,1-3H3,(H,29,30)(H,26,27,28)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.4392 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.47 g/mol  logS: -9.00109  SlogP: 4.7014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0400962  Sterimol/B1: 2.4492  Sterimol/B2: 4.83663  Sterimol/B3: 7.39336
  Sterimol/B4: 7.68944  Sterimol/L: 17.0526 
 
 Surface and Volume Properties
  Accessible surface: 684.381  Positive charged surface: 372.276  Negative charged surface: 302.886  Volume: 395.25
  Hydrophobic surface: 510.148  Hydrophilic surface: 174.233
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs00695595
CHEMBRIDGE-ZINC01756694