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NIH-ZINC03643109

 MMsINC code: MMs02525837
Type: Tautomer
Formula: C19H24N4
SMILES:   n1c2c(n(CCC)c1NCc1ccc(N(C)C)cc1)cccc2
InChI:   InChI=1/C19H24N4/c1-4-13-23-18-8-6-5-7-17(18)21-19(23)20-14-15-9-11-16(12-10-15)22(2)3/h5-12H,4,13-14H2,1-3H3,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.7887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.429 g/mol  logS: -4.32108  SlogP: 4.6572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0575571  Sterimol/B1: 2.13973  Sterimol/B2: 3.44333  Sterimol/B3: 3.75915
  Sterimol/B4: 8.94858  Sterimol/L: 17.9899 
 
 Surface and Volume Properties
  Accessible surface: 613.211  Positive charged surface: 441.849  Negative charged surface: 171.362  Volume: 329.5
  Hydrophobic surface: 552.088  Hydrophilic surface: 61.123
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs02525836
NIH-ZINC03643109