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AURORAFEINCHEMIE-ZINC03284879

 MMsINC code: MMs00455865
Type: Neutral
Formula: C20H21N3O2
SMILES:   O=C(NCc1ccccc1)C(NC(=O)C)Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C20H21N3O2/c1-14(24)23-19(20(25)22-12-15-7-3-2-4-8-15)11-16-13-21-18-10-6-5-9-17(16)18/h2-10,13,19,21H,11-12H2,1H3,(H,22,25)(H,23,24)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.8848 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.407 g/mol  logS: -3.83021  SlogP: 2.79787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0517855  Sterimol/B1: 2.12671  Sterimol/B2: 3.29424  Sterimol/B3: 3.92599
  Sterimol/B4: 8.4403  Sterimol/L: 17.7527 
 
 Surface and Volume Properties
  Accessible surface: 596.93  Positive charged surface: 360.038  Negative charged surface: 233.974  Volume: 330
  Hydrophobic surface: 476.693  Hydrophilic surface: 120.237
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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.