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CHEMBRIDGE-ZINC04318725

 MMsINC code: MMs00768224
Type: Neutral
Formula: C18H20N2O2
SMILES:   O(\N=C(\N)/c1cc(ccc1)C)C(=O)CCCc1ccccc1
InChI:   InChI=1/C18H20N2O2/c1-14-7-5-11-16(13-14)18(19)20-22-17(21)12-6-10-15-8-3-2-4-9-15/h2-5,7-9,11,13H,6,10,12H2,1H3,(H2,19,20)

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Potential Energy
Epot(MMFF94)=88.6489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.37 g/mol  logS: -4.86076  SlogP: 3.18139  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0255397  Sterimol/B1: 3.61618  Sterimol/B2: 3.61877  Sterimol/B3: 3.92695
  Sterimol/B4: 5.05234  Sterimol/L: 20.0307 
 
 Surface and Volume Properties
  Accessible surface: 606.493  Positive charged surface: 367.889  Negative charged surface: 238.605  Volume: 306
  Hydrophobic surface: 501.984  Hydrophilic surface: 104.509
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.