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CHEMBLOCK-ZINC00042478

 MMsINC code: MMs00488110
Type: Neutral
Formula: C14H20N2O2
SMILES:   O\N=C\c1c(CC)c(\C=N\O)c(cc1CC)CC
InChI:   InChI=1/C14H20N2O2/c1-4-10-7-11(5-2)14(9-16-18)12(6-3)13(10)8-15-17/h7-9,17-18H,4-6H2,1-3H3/b15-8+,16-9+

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Potential Energy
Epot(MMFF94)=115.598 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.326 g/mol  logS: -3.99496  SlogP: 2.98991  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0926696  Sterimol/B1: 2.28097  Sterimol/B2: 2.63819  Sterimol/B3: 4.15192
  Sterimol/B4: 7.55899  Sterimol/L: 13.7418 
 
 Surface and Volume Properties
  Accessible surface: 484.052  Positive charged surface: 328.237  Negative charged surface: 155.815  Volume: 256.75
  Hydrophobic surface: 286.218  Hydrophilic surface: 197.834
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.