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PUBCHEM-ZINC02244237

 MMsINC code: MMs02884606
Type: Neutral
Formula: C15H22N2O4
SMILES:   O(C(C)(C)C)C(=O)NC(Cc1ccc(cc1)CN)C(O)=O
InChI:   InChI=1/C15H22N2O4/c1-15(2,3)21-14(20)17-12(13(18)19)8-10-4-6-11(9-16)7-5-10/h4-7,12H,8-9,16H2,1-3H3,(H,17,20)(H,18,19)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.4338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.351 g/mol  logS: -2.31169  SlogP: 1.93207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0970163  Sterimol/B1: 2.16828  Sterimol/B2: 2.59945  Sterimol/B3: 4.87828
  Sterimol/B4: 8.70597  Sterimol/L: 14.6801 
 
 Surface and Volume Properties
  Accessible surface: 565.602  Positive charged surface: 375.796  Negative charged surface: 189.806  Volume: 288.875
  Hydrophobic surface: 324.584  Hydrophilic surface: 241.018
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.