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PUBCHEM-ZINC06438838

 MMsINC code: MMs03729323
Type: Neutral
Formula: C18H23N3O
SMILES:   O(\C(\n1nnc2c1cccc2)=C/C(C)=C1CCCCC1)CC
InChI:   InChI=1/C18H23N3O/c1-3-22-18(13-14(2)15-9-5-4-6-10-15)21-17-12-8-7-11-16(17)19-20-21/h7-8,11-13H,3-6,9-10H2,1-2H3/b18-13+

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Potential Energy
Epot(MMFF94)=88.8488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.402 g/mol  logS: -4.95712  SlogP: 4.5468  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0996329  Sterimol/B1: 2.4946  Sterimol/B2: 3.61951  Sterimol/B3: 4.31581
  Sterimol/B4: 9.77973  Sterimol/L: 14.9439 
 
 Surface and Volume Properties
  Accessible surface: 558.192  Positive charged surface: 372.77  Negative charged surface: 185.423  Volume: 307.25
  Hydrophobic surface: 498.844  Hydrophilic surface: 59.348
 
 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.