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AURORAFEINCHEMIE-ZINC05246785

 MMsINC code: MMs00473165
Type: Neutral
Formula: C19H21N3O4
SMILES:   O(C(=O)C(NC(=O)Nc1cc(NC(=O)C)ccc1)Cc1ccccc1)C
InChI:   InChI=1/C19H21N3O4/c1-13(23)20-15-9-6-10-16(12-15)21-19(25)22-17(18(24)26-2)11-14-7-4-3-5-8-14/h3-10,12,17H,11H2,1-2H3,(H,20,23)(H2,21,22,25)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.394 g/mol  logS: -3.87518  SlogP: 2.55077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121483  Sterimol/B1: 3.02565  Sterimol/B2: 5.45699  Sterimol/B3: 5.77177
  Sterimol/B4: 6.98092  Sterimol/L: 15.4463 
 
 Surface and Volume Properties
  Accessible surface: 654.621  Positive charged surface: 416.259  Negative charged surface: 238.362  Volume: 338.5
  Hydrophobic surface: 526.853  Hydrophilic surface: 127.768
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.