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KEYORGANICS-ZINC01398780

 MMsINC code: MMs02105050
Type: Neutral
Formula: C17H18N2O2
SMILES:   O=C(c1cccnc1NC(=O)C(C)(C)C)c1ccccc1
InChI:   InChI=1/C17H18N2O2/c1-17(2,3)16(21)19-15-13(10-7-11-18-15)14(20)12-8-5-4-6-9-12/h4-11H,1-3H3,(H,18,19,21)

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Potential Energy
Epot(MMFF94)=78.9796 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.343 g/mol  logS: -3.32557  SlogP: 3.2972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.201682  Sterimol/B1: 3.5792  Sterimol/B2: 4.80936  Sterimol/B3: 5.04788
  Sterimol/B4: 6.55872  Sterimol/L: 11.6466 
 
 Surface and Volume Properties
  Accessible surface: 515.865  Positive charged surface: 316.844  Negative charged surface: 199.021  Volume: 284.75
  Hydrophobic surface: 407.087  Hydrophilic surface: 108.778
 
 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.