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AURORAFEINCHEMIE-ZINC04728842

 MMsINC code: MMs00470435
Type: Neutral
Formula: C19H20N2O2
SMILES:   O=C(N1c2c(cccc2)C(NC(=O)C)CC1C)c1ccccc1
InChI:   InChI=1/C19H20N2O2/c1-13-12-17(20-14(2)22)16-10-6-7-11-18(16)21(13)19(23)15-8-4-3-5-9-15/h3-11,13,17H,12H2,1-2H3,(H,20,22)/t13-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=173.343 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.381 g/mol  logS: -4.08019  SlogP: 3.3983  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0820197  Sterimol/B1: 2.24065  Sterimol/B2: 3.36718  Sterimol/B3: 3.80855
  Sterimol/B4: 8.92466  Sterimol/L: 15.1883 
 
 Surface and Volume Properties
  Accessible surface: 534.701  Positive charged surface: 329.448  Negative charged surface: 205.253  Volume: 301.75
  Hydrophobic surface: 451.79  Hydrophilic surface: 82.911
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.