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PUBCHEM-ZINC06308567

 MMsINC code: MMs03669262
Type: Neutral
Formula: C20H26N2O4
SMILES:   o1nc(c2c1CC(CC2=O)(C)C)CCC(=O)C1C(=N)CC(CC1=O)(C)C
InChI:   InChI=1/C20H26N2O4/c1-19(2)7-11(21)17(14(24)8-19)13(23)6-5-12-18-15(25)9-20(3,4)10-16(18)26-22-12/h17,21H,5-10H2,1-4H3/b21-11+/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=73.226 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: 0.0644834  Sterimol/B1: 2.78417  Sterimol/B2: 3.71641  Sterimol/B3: 3.8398
  Sterimol/B4: 6.29152  Sterimol/L: 16.9311 
 
 Surface and Volume Properties
  Accessible surface: 603.338  Positive charged surface: 371.551  Negative charged surface: 231.787  Volume: 346.125
  Hydrophobic surface: 386.038  Hydrophilic surface: 217.3
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03669263
PUBCHEM-ZINC06308567