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PUBCHEM-ZINC06308515

 MMsINC code: MMs03669219
Type: Neutral
Formula: C20H26N2O4
SMILES:   o1nc(c2c1CC(CC2=O)(C)C)CCC(=N)C1C(=O)CC(CC1=O)(C)C
InChI:   InChI=1/C20H26N2O4/c1-19(2)7-13(23)17(14(24)8-19)11(21)5-6-12-18-15(25)9-20(3,4)10-16(18)26-22-12/h17,21H,5-10H2,1-4H3/b21-11-

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Potential Energy
Epot(MMFF94)=79.3566 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.438 g/mol  logS: -3.95311  SlogP: 3.35641  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0913457  Sterimol/B1: 3.07372  Sterimol/B2: 3.36792  Sterimol/B3: 4.53032
  Sterimol/B4: 6.87363  Sterimol/L: 16.1266 
 
 Surface and Volume Properties
  Accessible surface: 599.19  Positive charged surface: 376.219  Negative charged surface: 222.971  Volume: 344.25
  Hydrophobic surface: 378.148  Hydrophilic surface: 221.042
 
 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


MMs03669220
PUBCHEM-ZINC06308515