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CHEMBRIDGE-ZINC00286656

 MMsINC code: MMs00601497
Type: Neutral
Formula: C18H24N2O
SMILES:   O=C(N\N=C\c1ccc(cc1)C(C)C)C1C2C1CCCC2
InChI:   InChI=1/C18H24N2O/c1-12(2)14-9-7-13(8-10-14)11-19-20-18(21)17-15-5-3-4-6-16(15)17/h7-12,15-17H,3-6H2,1-2H3,(H,20,21)/b19-11+/t15-,16+,17-

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Potential Energy
Epot(MMFF94)=102.119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.403 g/mol  logS: -5.54231  SlogP: 3.6963  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0673369  Sterimol/B1: 2.67705  Sterimol/B2: 3.54672  Sterimol/B3: 4.78535
  Sterimol/B4: 5.26867  Sterimol/L: 16.6477 
 
 Surface and Volume Properties
  Accessible surface: 564.43  Positive charged surface: 395.242  Negative charged surface: 169.189  Volume: 300.5
  Hydrophobic surface: 465.112  Hydrophilic surface: 99.318
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.