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ASINEX-ZINC00844469

 MMsINC code: MMs00189362
Type: Neutral
Formula: C20H26N2O4
SMILES:   O(C)c1cc(ccc1)C1NC(=O)NC(C)=C1C(OCC1CCCCC1)=O
InChI:   InChI=1/C20H26N2O4/c1-13-17(19(23)26-12-14-7-4-3-5-8-14)18(22-20(24)21-13)15-9-6-10-16(11-15)25-2/h6,9-11,14,18H,3-5,7-8,12H2,1-2H3,(H2,21,22,24)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.0823 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.438 g/mol  logS: -4.74231  SlogP: 3.5421  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139901  Sterimol/B1: 2.11584  Sterimol/B2: 2.48594  Sterimol/B3: 5.39795
  Sterimol/B4: 9.25845  Sterimol/L: 14.99 
 
 Surface and Volume Properties
  Accessible surface: 588.837  Positive charged surface: 421.771  Negative charged surface: 167.066  Volume: 350
  Hydrophobic surface: 470.773  Hydrophilic surface: 118.064
 
 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.