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PUBCHEM-ZINC00827785

 MMsINC code: MMs02739003
Type: Neutral
Formula: C25H22N6O2
SMILES:   O=C(Nc1ccc(cc1)Cc1ccc(NC(=O)Nc2ncccc2)cc1)Nc1ncccc1
InChI:   InChI=1/C25H22N6O2/c32-24(30-22-5-1-3-15-26-22)28-20-11-7-18(8-12-20)17-19-9-13-21(14-10-19)29-25(33)31-23-6-2-4-16-27-23/h1-16H,17H2,(H2,26,28,30,32)(H2,27,29,31,33)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.8703 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.491 g/mol  logS: -5.34184  SlogP: 5.35537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0427223  Sterimol/B1: 2.78747  Sterimol/B2: 4.40158  Sterimol/B3: 4.55414
  Sterimol/B4: 6.75499  Sterimol/L: 25.1958 
 
 Surface and Volume Properties
  Accessible surface: 757.386  Positive charged surface: 497.054  Negative charged surface: 260.332  Volume: 415
  Hydrophobic surface: 604.033  Hydrophilic surface: 153.353
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.