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NIH-ZINC06498220

 MMsINC code: MMs02537533
Type: Neutral
Formula: C25H26N6O3
SMILES:   O(C)c1ccccc1Cn1nnc2c1NC(=NC2=O)C1CCN(CC1)C(=O)c1ccc(cc1)C
InChI:   InChI=1/C25H26N6O3/c1-16-7-9-18(10-8-16)25(33)30-13-11-17(12-14-30)22-26-23-21(24(32)27-22)28-29-31(23)15-19-5-3-4-6-20(19)34-2/h3-10,17H,11-15H2,1-2H3,(H,26,27,32)

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Potential Energy
Epot(MMFF94)=132.809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 458.522 g/mol  logS: -4.94148  SlogP: 3.42642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0590295  Sterimol/B1: 2.3845  Sterimol/B2: 3.9804  Sterimol/B3: 4.19906
  Sterimol/B4: 9.32709  Sterimol/L: 19.4319 
 
 Surface and Volume Properties
  Accessible surface: 744.069  Positive charged surface: 468.533  Negative charged surface: 275.536  Volume: 431.375
  Hydrophobic surface: 585.181  Hydrophilic surface: 158.888
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.