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AURORAFEINCHEMIE-ZINC06506881

 MMsINC code: MMs00476956
Type: Neutral
Formula: C22H18FN3O
SMILES:   Fc1cc(ccc1)C(=O)NC(Cc1ccccc1)c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C22H18FN3O/c23-17-10-6-9-16(14-17)22(27)26-20(13-15-7-2-1-3-8-15)21-24-18-11-4-5-12-19(18)25-21/h1-12,14,20H,13H2,(H,24,25)(H,26,27)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.6364 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.404 g/mol  logS: -5.67478  SlogP: 4.51127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0450758  Sterimol/B1: 2.98416  Sterimol/B2: 3.07088  Sterimol/B3: 3.31775
  Sterimol/B4: 9.57599  Sterimol/L: 15.9567 
 
 Surface and Volume Properties
  Accessible surface: 603.14  Positive charged surface: 330.132  Negative charged surface: 273.009  Volume: 340.375
  Hydrophobic surface: 553.669  Hydrophilic surface: 49.471
 
 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.