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IFLAB-ZINC04272762

 MMsINC code: MMs02033219
Type: Neutral
Formula: C23H25N7
SMILES:   n1c(Nc2ccccc2C)c2c(nc1N1CCN(CC1)c1ccccc1)n(nc2)C
InChI:   InChI=1/C23H25N7/c1-17-8-6-7-11-20(17)25-21-19-16-24-28(2)22(19)27-23(26-21)30-14-12-29(13-15-30)18-9-4-3-5-10-18/h3-11,16H,12-15H2,1-2H3,(H,25,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=202.009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.502 g/mol  logS: -5.72076  SlogP: 4.10112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0521819  Sterimol/B1: 2.30872  Sterimol/B2: 4.28189  Sterimol/B3: 4.34799
  Sterimol/B4: 10.1933  Sterimol/L: 17.3417 
 
 Surface and Volume Properties
  Accessible surface: 676.787  Positive charged surface: 473.89  Negative charged surface: 197.609  Volume: 390.5
  Hydrophobic surface: 607.99  Hydrophilic surface: 68.797
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules: no related molecules available.