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CHEMBRIDGE-ZINC04981744

 MMsINC code: MMs00818750
Type: Neutral
Formula: C23H28N6
SMILES:   n1c(cc(nc1NN=C(c1ccc(N(C)C)cc1)c1ccc(N(C)C)cc1)C)C
InChI:   InChI=1/C23H28N6/c1-16-15-17(2)25-23(24-16)27-26-22(18-7-11-20(12-8-18)28(3)4)19-9-13-21(14-10-19)29(5)6/h7-15H,1-6H3,(H,24,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.519 g/mol  logS: -5.05981  SlogP: 4.08994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0387769  Sterimol/B1: 2.11941  Sterimol/B2: 3.29012  Sterimol/B3: 3.46794
  Sterimol/B4: 13.9553  Sterimol/L: 17.616 
 
 Surface and Volume Properties
  Accessible surface: 730.854  Positive charged surface: 548.402  Negative charged surface: 182.451  Volume: 404.25
  Hydrophobic surface: 684.432  Hydrophilic surface: 46.422
 
 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.