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CHEMSTAR-ZINC01104434

 MMsINC code: MMs01077399
Type: Neutral
Formula: C25H22N4O3
SMILES:   O(CC)c1ccc(NC(=O)c2cnn(c2NC(=O)c2ccccc2)-c2ccccc2)cc1
InChI:   InChI=1/C25H22N4O3/c1-2-32-21-15-13-19(14-16-21)27-25(31)22-17-26-29(20-11-7-4-8-12-20)23(22)28-24(30)18-9-5-3-6-10-18/h3-17H,2H2,1H3,(H,27,31)(H,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.613 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.476 g/mol  logS: -6.16762  SlogP: 4.7756  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0408803  Sterimol/B1: 3.15555  Sterimol/B2: 4.01333  Sterimol/B3: 6.27734
  Sterimol/B4: 6.98832  Sterimol/L: 20.152 
 
 Surface and Volume Properties
  Accessible surface: 725.996  Positive charged surface: 432.357  Negative charged surface: 293.639  Volume: 411.875
  Hydrophobic surface: 628.08  Hydrophilic surface: 97.916
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.