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NCID-ZINC01730481

 MMsINC code: MMs02353391
Type: Neutral
Formula: C14H18N2O2
SMILES:   OC(=O)c1ccc(cc1)\C=N/N1CCCCCC1
InChI:   InChI=1/C14H18N2O2/c17-14(18)13-7-5-12(6-8-13)11-15-16-9-3-1-2-4-10-16/h5-8,11H,1-4,9-10H2,(H,17,18)/b15-11-

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Potential Energy
Epot(MMFF94)=131.538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.31 g/mol  logS: -2.18395  SlogP: 2.5947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1345  Sterimol/B1: 3.2423  Sterimol/B2: 4.66577  Sterimol/B3: 4.71907
  Sterimol/B4: 4.8932  Sterimol/L: 13.3391 
 
 Surface and Volume Properties
  Accessible surface: 456.875  Positive charged surface: 318.606  Negative charged surface: 138.27  Volume: 241.75
  Hydrophobic surface: 328.063  Hydrophilic surface: 128.812
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02353392
NCID-ZINC01730481