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PUBCHEM-ZINC00722910

 MMsINC code: MMs02733337
Type: Neutral
Formula: C25H26N4O2
SMILES:   O(CC(=O)Nc1cc2nn(nc2cc1C)-c1ccccc1)c1cc(ccc1C(C)C)C
InChI:   InChI=1/C25H26N4O2/c1-16(2)20-11-10-17(3)12-24(20)31-15-25(30)26-21-14-23-22(13-18(21)4)27-29(28-23)19-8-6-5-7-9-19/h5-14,16H,15H2,1-4H3,(H,26,30)

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Potential Energy
Epot(MMFF94)=139.834 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.509 g/mol  logS: -6.74664  SlogP: 5.17824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0242209  Sterimol/B1: 2.57134  Sterimol/B2: 4.12765  Sterimol/B3: 5.08877
  Sterimol/B4: 8.27664  Sterimol/L: 20.95 
 
 Surface and Volume Properties
  Accessible surface: 745.133  Positive charged surface: 450.234  Negative charged surface: 294.9  Volume: 410
  Hydrophobic surface: 623.078  Hydrophilic surface: 122.055
 
 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.