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IBS-ZINC04785937

 MMsINC code: MMs01893351
Type: Neutral
Formula: C14H18N2O
SMILES:   O=C1NC(=C2C(CCCC2)=C1C#N)CCCC
InChI:   InChI=1/C14H18N2O/c1-2-3-8-13-11-7-5-4-6-10(11)12(9-15)14(17)16-13/h2-8H2,1H3,(H,16,17)

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Potential Energy
Epot(MMFF94)=35.4411 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.311 g/mol  logS: -3.89142  SlogP: 2.95468  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0963387  Sterimol/B1: 2.21187  Sterimol/B2: 4.23226  Sterimol/B3: 4.54714
  Sterimol/B4: 5.96142  Sterimol/L: 13.7382 
 
 Surface and Volume Properties
  Accessible surface: 460.933  Positive charged surface: 305.725  Negative charged surface: 155.208  Volume: 236.75
  Hydrophobic surface: 303.912  Hydrophilic surface: 157.021
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.