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NIH-ZINC04296065

 MMsINC code: MMs02533964
Type: Tautomer
Formula: C25H28N8
SMILES:   n1c(N2CCN(CC2)c2ncccc2)c2c(nc1N1CCCCC1)n(nc2)-c1ccccc1
InChI:   InChI=1/C25H28N8/c1-3-9-20(10-4-1)33-24-21(19-27-33)23(28-25(29-24)32-13-7-2-8-14-32)31-17-15-30(16-18-31)22-11-5-6-12-26-22/h1,3-6,9-12,19H,2,7-8,13-18H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=221.704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.555 g/mol  logS: -5.49851  SlogP: 3.5274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0404264  Sterimol/B1: 3.13655  Sterimol/B2: 3.36028  Sterimol/B3: 3.38096
  Sterimol/B4: 10.4489  Sterimol/L: 20.0051 
 
 Surface and Volume Properties
  Accessible surface: 728.896  Positive charged surface: 532.621  Negative charged surface: 191.367  Volume: 431.25
  Hydrophobic surface: 658.703  Hydrophilic surface: 70.193
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs02533963
NIH-ZINC04296065