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PEAKDALE-ZINC01504076

 MMsINC code: MMs02613613
Type: Neutral
Formula: C25H22N4O
SMILES:   O(C)c1ccc(cc1)-c1cc(cnc1)-c1nc(nc(NC2CC2)c1)-c1ccccc1
InChI:   InChI=1/C25H22N4O/c1-30-22-11-7-17(8-12-22)19-13-20(16-26-15-19)23-14-24(27-21-9-10-21)29-25(28-23)18-5-3-2-4-6-18/h2-8,11-16,21H,9-10H2,1H3,(H,27,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.478 g/mol  logS: -7.2473  SlogP: 5.4555  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00878115  Sterimol/B1: 2.71288  Sterimol/B2: 2.92906  Sterimol/B3: 6.62028
  Sterimol/B4: 7.33257  Sterimol/L: 19.15 
 
 Surface and Volume Properties
  Accessible surface: 708.843  Positive charged surface: 432.927  Negative charged surface: 252.885  Volume: 393
  Hydrophobic surface: 583.476  Hydrophilic surface: 125.367
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.