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AURORAFEINCHEMIE-ZINC06506878

 MMsINC code: MMs00476955
Type: Neutral
Formula: C23H20FN3O
SMILES:   Fc1ccccc1CC(=O)NC(Cc1ccccc1)c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C23H20FN3O/c24-18-11-5-4-10-17(18)15-22(28)25-21(14-16-8-2-1-3-9-16)23-26-19-12-6-7-13-20(19)27-23/h1-13,21H,14-15H2,(H,25,28)(H,26,27)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.5365 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.431 g/mol  logS: -5.73625  SlogP: 4.44014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0585611  Sterimol/B1: 2.50955  Sterimol/B2: 3.51594  Sterimol/B3: 3.55285
  Sterimol/B4: 7.96148  Sterimol/L: 17.809 
 
 Surface and Volume Properties
  Accessible surface: 609.838  Positive charged surface: 362.474  Negative charged surface: 247.364  Volume: 358.5
  Hydrophobic surface: 556.208  Hydrophilic surface: 53.63
 
 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.