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CHEMBRIDGE-ZINC04318727

 MMsINC code: MMs00768225
Type: Neutral
Formula: C18H20N2O2
SMILES:   O(\N=C(\N)/c1ccc(cc1)C)C(=O)CCCc1ccccc1
InChI:   InChI=1/C18H20N2O2/c1-14-10-12-16(13-11-14)18(19)20-22-17(21)9-5-8-15-6-3-2-4-7-15/h2-4,6-7,10-13H,5,8-9H2,1H3,(H2,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.645 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: 0.0258618  Sterimol/B1: 2.42994  Sterimol/B2: 3.61632  Sterimol/B3: 3.61949
  Sterimol/B4: 6.44722  Sterimol/L: 19.7873 
 
 Surface and Volume Properties
  Accessible surface: 601.363  Positive charged surface: 364.368  Negative charged surface: 236.994  Volume: 303.25
  Hydrophobic surface: 495.901  Hydrophilic surface: 105.462
 
 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.