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PUBCHEM-ZINC05302428

MMsINC code: MMs03235620

Type: Neutral
Formula: C15H20N2O3
SMILES:   O=C1N(C(C(O)(C)C)c2ccccc2)C(=O)NC1(C)C
InChI:   InChI=1/C15H20N2O3/c1-14(2)12(18)17(13(19)16-14)11(15(3,4)20)10-8-6-5-7-9-10/h5-9,11,20H,1-4H3,(H,16,19)/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=85.5789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.336 g/mol  logS: -2.90869  SlogP: 1.9245  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154202  Sterimol/B1: 3.45228  Sterimol/B2: 3.47399  Sterimol/B3: 4.05506
  Sterimol/B4: 7.09074  Sterimol/L: 12.2379 
 
 Surface and Volume Properties
  Accessible surface: 476.313  Positive charged surface: 292.713  Negative charged surface: 183.6  Volume: 269.25
  Hydrophobic surface: 311.264  Hydrophilic surface: 165.049
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.