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ENAMINE-ZINC06943087

 MMsINC code: MMs01715475
Type: Neutral
Formula: C14H18N2O2
SMILES:   OC(=O)c1ccc(NN=C2CCCCCC2)cc1
InChI:   InChI=1/C14H18N2O2/c17-14(18)11-7-9-13(10-8-11)16-15-12-5-3-1-2-4-6-12/h7-10,16H,1-6H2,(H,17,18)

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Potential Energy
Epot(MMFF94)=64.5521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.31 g/mol  logS: -2.85387  SlogP: 3.5069  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0320305  Sterimol/B1: 2.62362  Sterimol/B2: 2.97133  Sterimol/B3: 3.20105
  Sterimol/B4: 5.35679  Sterimol/L: 15.912 
 
 Surface and Volume Properties
  Accessible surface: 480.991  Positive charged surface: 314.897  Negative charged surface: 166.094  Volume: 247.25
  Hydrophobic surface: 370.971  Hydrophilic surface: 110.02
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01715476
ENAMINE-ZINC06943087