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PUBCHEM-ZINC06309963

 MMsINC code: MMs03669610
Type: Neutral
Formula: C24H34N2O4
SMILES:   o1nc(c2c1CC(CC2=O)(C)C)CC\C(=N/CCCCCC)\C1C(=O)CCCC1=O
InChI:   InChI=1/C24H34N2O4/c1-4-5-6-7-13-25-16(22-18(27)9-8-10-19(22)28)11-12-17-23-20(29)14-24(2,3)15-21(23)30-26-17/h22H,4-15H2,1-3H3/b25-16+

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Potential Energy
Epot(MMFF94)=83.5978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.546 g/mol  logS: -4.89132  SlogP: 4.72184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0664136  Sterimol/B1: 2.39671  Sterimol/B2: 2.85239  Sterimol/B3: 4.39429
  Sterimol/B4: 12.2696  Sterimol/L: 17.8574 
 
 Surface and Volume Properties
  Accessible surface: 722.789  Positive charged surface: 497.65  Negative charged surface: 225.139  Volume: 419.125
  Hydrophobic surface: 561.089  Hydrophilic surface: 161.7
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0
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Ions/Tautomers related molecules


MMs03669611
PUBCHEM-ZINC06309963