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PUBCHEM-ZINC06754543

 MMsINC code: MMs03851082
Type: Neutral
Formula: C20H22N2O3
SMILES:   OC(=O)CC\C(=N\NC(=O)c1ccc(cc1)C(C)C)\c1ccccc1
InChI:   InChI=1/C20H22N2O3/c1-14(2)15-8-10-17(11-9-15)20(25)22-21-18(12-13-19(23)24)16-6-4-3-5-7-16/h3-11,14H,12-13H2,1-2H3,(H,22,25)(H,23,24)/b21-18-

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Potential Energy
Epot(MMFF94)=96.2944 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.407 g/mol  logS: -5.10099  SlogP: 3.8089  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0478681  Sterimol/B1: 2.37164  Sterimol/B2: 4.86067  Sterimol/B3: 5.41819
  Sterimol/B4: 5.74845  Sterimol/L: 18.2554 
 
 Surface and Volume Properties
  Accessible surface: 633.303  Positive charged surface: 375.267  Negative charged surface: 258.036  Volume: 337
  Hydrophobic surface: 438.259  Hydrophilic surface: 195.044
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03851083
PUBCHEM-ZINC06754543