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PEAKDALE-ZINC01497246

 MMsINC code: MMs02610289
Type: Neutral
Formula: C25H24N4O
SMILES:   O(C)c1ccc(cc1)-c1cc(cnc1)-c1nc(nc(NCCc2ccccc2)c1)C
InChI:   InChI=1/C25H24N4O/c1-18-28-24(15-25(29-18)27-13-12-19-6-4-3-5-7-19)22-14-21(16-26-17-22)20-8-10-23(30-2)11-9-20/h3-11,14-17H,12-13H2,1-2H3,(H,27,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.877 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.494 g/mol  logS: -5.83092  SlogP: 5.17719  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0190941  Sterimol/B1: 2.2179  Sterimol/B2: 3.61565  Sterimol/B3: 3.61903
  Sterimol/B4: 9.76098  Sterimol/L: 21.6401 
 
 Surface and Volume Properties
  Accessible surface: 729.549  Positive charged surface: 470.003  Negative charged surface: 243.333  Volume: 401.875
  Hydrophobic surface: 635.633  Hydrophilic surface: 93.916
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.