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PUBCHEM-ZINC06308538

 MMsINC code: MMs03669236
Type: Neutral
Formula: C18H22N2O4
SMILES:   o1nc(c2c1CC(CC2=O)(C)C)CCC(=N)C1C(=O)CCCC1=O
InChI:   InChI=1/C18H22N2O4/c1-18(2)8-14(23)17-11(20-24-15(17)9-18)7-6-10(19)16-12(21)4-3-5-13(16)22/h16,19H,3-9H2,1-2H3/b19-10-

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Potential Energy
Epot(MMFF94)=64.5112 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.384 g/mol  logS: -2.92267  SlogP: 2.72031  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0964105  Sterimol/B1: 3.06914  Sterimol/B2: 3.58705  Sterimol/B3: 4.09843
  Sterimol/B4: 5.93503  Sterimol/L: 15.5061 
 
 Surface and Volume Properties
  Accessible surface: 561.785  Positive charged surface: 356.061  Negative charged surface: 205.724  Volume: 311.25
  Hydrophobic surface: 372.654  Hydrophilic surface: 189.131
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs03669237
PUBCHEM-ZINC06308538