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NCID-ZINC01681295

 MMsINC code: MMs02315248
Type: Neutral
Formula: C14H19NO
SMILES:   O\N=C\C(=C\c1ccccc1)\CCCCC
InChI:   InChI=1/C14H19NO/c1-2-3-5-10-14(12-15-16)11-13-8-6-4-7-9-13/h4,6-9,11-12,16H,2-3,5,10H2,1H3/b14-11-,15-12+

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Potential Energy
Epot(MMFF94)=73.7237 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.312 g/mol  logS: -3.78986  SlogP: 4.1103  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0577271  Sterimol/B1: 2.97875  Sterimol/B2: 3.45613  Sterimol/B3: 3.76629
  Sterimol/B4: 4.66304  Sterimol/L: 15.8987 
 
 Surface and Volume Properties
  Accessible surface: 482.53  Positive charged surface: 333.494  Negative charged surface: 149.036  Volume: 239.375
  Hydrophobic surface: 392.81  Hydrophilic surface: 89.72
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.