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CHEMBRIDGE-ZINC01070330

 MMsINC code: MMs00658020
Type: Neutral
Formula: C25H25N7O3
SMILES:   O1CCN(CC1)c1nc(nc(Oc2nnc(OCc3ccccc3)cc2)n1)Nc1ccc(cc1)C
InChI:   InChI=1/C25H25N7O3/c1-18-7-9-20(10-8-18)26-23-27-24(32-13-15-33-16-14-32)29-25(28-23)35-22-12-11-21(30-31-22)34-17-19-5-3-2-4-6-19/h2-12H,13-17H2,1H3,(H,26,27,28,29)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 471.521 g/mol  logS: -7.52674  SlogP: 4.18792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0324537  Sterimol/B1: 2.46883  Sterimol/B2: 3.20115  Sterimol/B3: 4.31518
  Sterimol/B4: 11.7244  Sterimol/L: 20.5051 
 
 Surface and Volume Properties
  Accessible surface: 798.385  Positive charged surface: 540.781  Negative charged surface: 257.604  Volume: 440.5
  Hydrophobic surface: 668.717  Hydrophilic surface: 129.668
 
 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.