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PUBCHEM-ZINC06392783

 MMsINC code: MMs03703843
Type: Neutral
Formula: C20H19N3O3
SMILES:   OCC(NC(=O)Cc1ccccc1)C(=O)Nc1cc2c(nccc2)cc1
InChI:   InChI=1/C20H19N3O3/c24-13-18(23-19(25)11-14-5-2-1-3-6-14)20(26)22-16-8-9-17-15(12-16)7-4-10-21-17/h1-10,12,18,24H,11,13H2,(H,22,26)(H,23,25)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.89 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.39 g/mol  logS: -3.97491  SlogP: 1.89307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.065454  Sterimol/B1: 3.53097  Sterimol/B2: 4.32658  Sterimol/B3: 4.34019
  Sterimol/B4: 5.49994  Sterimol/L: 20.2099 
 
 Surface and Volume Properties
  Accessible surface: 629.236  Positive charged surface: 404.499  Negative charged surface: 219.231  Volume: 333.625
  Hydrophobic surface: 494.993  Hydrophilic surface: 134.243
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.