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PUBCHEM-ZINC06308521

 MMsINC code: MMs03669222
Type: Neutral
Formula: C21H28N2O4
SMILES:   o1nc(c2c1CC(CC2=O)(C)C)CC\C(=N\C)\C1C(=O)CC(CC1=O)(C)C
InChI:   InChI=1/C21H28N2O4/c1-20(2)8-14(24)18(15(25)9-20)12(22-5)6-7-13-19-16(26)10-21(3,4)11-17(19)27-23-13/h18H,6-11H2,1-5H3/b22-12-

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Potential Energy
Epot(MMFF94)=84.6721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.465 g/mol  logS: -3.84712  SlogP: 3.40744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0950906  Sterimol/B1: 3.14311  Sterimol/B2: 3.81102  Sterimol/B3: 5.01541
  Sterimol/B4: 7.65767  Sterimol/L: 16.0338 
 
 Surface and Volume Properties
  Accessible surface: 619.505  Positive charged surface: 412.241  Negative charged surface: 207.264  Volume: 363.875
  Hydrophobic surface: 446.281  Hydrophilic surface: 173.224
 
 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: 1
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Ions/Tautomers related molecules


MMs03669223
PUBCHEM-ZINC06308521