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PUBCHEM-ZINC05307544

 MMsINC code: MMs03236007
Type: Neutral
Formula: C15H21N3O
SMILES:   O(\C=C\C(n1nnc2c1cccc2)(CC)CC)CC
InChI:   InChI=1/C15H21N3O/c1-4-15(5-2,11-12-19-6-3)18-14-10-8-7-9-13(14)16-17-18/h7-12H,4-6H2,1-3H3/b12-11+

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Potential Energy
Epot(MMFF94)=79.6664 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.353 g/mol  logS: -2.72927  SlogP: 3.8083  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139104  Sterimol/B1: 2.12896  Sterimol/B2: 2.61456  Sterimol/B3: 5.27636
  Sterimol/B4: 7.13273  Sterimol/L: 15.7917 
 
 Surface and Volume Properties
  Accessible surface: 502.788  Positive charged surface: 311.649  Negative charged surface: 191.139  Volume: 271.125
  Hydrophobic surface: 386.05  Hydrophilic surface: 116.738
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.