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KEYORGANICS-ZINC01393747

 MMsINC code: MMs02101632
Type: Neutral
Formula: C18H18N2O2
SMILES:   Oc1c2c(ccc1C(=O)c1cn(nc1)C(C)(C)C)cccc2
InChI:   InChI=1/C18H18N2O2/c1-18(2,3)20-11-13(10-19-20)16(21)15-9-8-12-6-4-5-7-14(12)17(15)22/h4-11,22H,1-3H3

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Potential Energy
Epot(MMFF94)=86.4943 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.354 g/mol  logS: -4.2853  SlogP: 4.0394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0708458  Sterimol/B1: 2.75126  Sterimol/B2: 3.45245  Sterimol/B3: 4.39614
  Sterimol/B4: 5.91961  Sterimol/L: 16.3002 
 
 Surface and Volume Properties
  Accessible surface: 536.048  Positive charged surface: 318.15  Negative charged surface: 209.025  Volume: 294.125
  Hydrophobic surface: 397.979  Hydrophilic surface: 138.069
 
 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.