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PUBCHEM-ZINC00006118

 MMsINC code: MMs02626181
Type: Neutral
Formula: C14H18N2O
SMILES:   O=C1N(c2ncccc2C=C1C)CCC(C)C
InChI:   InChI=1/C14H18N2O/c1-10(2)6-8-16-13-12(5-4-7-15-13)9-11(3)14(16)17/h4-5,7,9-10H,6,8H2,1-3H3

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Potential Energy
Epot(MMFF94)=34.6965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.311 g/mol  logS: -2.73869  SlogP: 2.8776  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0811036  Sterimol/B1: 2.12323  Sterimol/B2: 3.07188  Sterimol/B3: 3.36384
  Sterimol/B4: 8.55687  Sterimol/L: 12.4471 
 
 Surface and Volume Properties
  Accessible surface: 466.903  Positive charged surface: 322.407  Negative charged surface: 144.496  Volume: 241.875
  Hydrophobic surface: 391.423  Hydrophilic surface: 75.48
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.