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PUBCHEM-ZINC03715935

 MMsINC code: MMs03055244
Type: Neutral
Formula: C14H19N3
SMILES:   [nH]1nc(N)cc1-c1cc(ccc1C)C(C)(C)C
InChI:   InChI=1/C14H19N3/c1-9-5-6-10(14(2,3)4)7-11(9)12-8-13(15)17-16-12/h5-8H,1-4H3,(H3,15,16,17)

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Potential Energy
Epot(MMFF94)=48.1723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.327 g/mol  logS: -4.74174  SlogP: 3.26482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0895661  Sterimol/B1: 2.36638  Sterimol/B2: 3.25002  Sterimol/B3: 3.93793
  Sterimol/B4: 7.17761  Sterimol/L: 13.4451 
 
 Surface and Volume Properties
  Accessible surface: 466.176  Positive charged surface: 305.43  Negative charged surface: 160.747  Volume: 244
  Hydrophobic surface: 285.923  Hydrophilic surface: 180.253
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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.