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IBS-ZINC06755755

 MMsINC code: MMs01967920
Type: Tautomer
Formula: C19H25N5
SMILES:   n1cnc2n(CCN(C)C)c(C)c(c2c1NCc1ccccc1)C
InChI:   InChI=1/C19H25N5/c1-14-15(2)24(11-10-23(3)4)19-17(14)18(21-13-22-19)20-12-16-8-6-5-7-9-16/h5-9,13H,10-12H2,1-4H3,(H,20,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.444 g/mol  logS: -3.95608  SlogP: 3.75464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0576065  Sterimol/B1: 2.72502  Sterimol/B2: 3.44252  Sterimol/B3: 4.17737
  Sterimol/B4: 7.67667  Sterimol/L: 18.3641 
 
 Surface and Volume Properties
  Accessible surface: 623.474  Positive charged surface: 465.883  Negative charged surface: 151.785  Volume: 338.875
  Hydrophobic surface: 550.229  Hydrophilic surface: 73.245
 
 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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Parent related molecule:


MMs01967919
IBS-ZINC06755755