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PUBCHEM-ZINC06308677

 MMsINC code: MMs03669330
Type: Neutral
Formula: C20H24N2O4
SMILES:   o1nc2c(c1CCc1noc3c1C(=O)CC(C3)(C)C)C(=O)CC(C2)(C)C
InChI:   InChI=1/C20H24N2O4/c1-19(2)7-12-18(14(24)8-19)15(25-22-12)6-5-11-17-13(23)9-20(3,4)10-16(17)26-21-11/h5-10H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.9476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.422 g/mol  logS: -4.35948  SlogP: 3.75788  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0594209  Sterimol/B1: 2.11549  Sterimol/B2: 3.48911  Sterimol/B3: 5.14082
  Sterimol/B4: 5.70982  Sterimol/L: 16.6834 
 
 Surface and Volume Properties
  Accessible surface: 576.654  Positive charged surface: 369.3  Negative charged surface: 207.354  Volume: 336
  Hydrophobic surface: 420.854  Hydrophilic surface: 155.8
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: no related molecules available.