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AURORAFEINCHEMIE-ZINC06506876

 MMsINC code: MMs00476954
Type: Neutral
Formula: C23H19ClFN3O
SMILES:   Clc1cccc(F)c1CC(=O)NC(Cc1ccccc1)c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C23H19ClFN3O/c24-17-9-6-10-18(25)16(17)14-22(29)26-21(13-15-7-2-1-3-8-15)23-27-19-11-4-5-12-20(19)28-23/h1-12,21H,13-14H2,(H,26,29)(H,27,28)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.1851 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.876 g/mol  logS: -6.47054  SlogP: 5.09354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103828  Sterimol/B1: 2.47879  Sterimol/B2: 3.3582  Sterimol/B3: 3.6441
  Sterimol/B4: 11.6385  Sterimol/L: 15.4714 
 
 Surface and Volume Properties
  Accessible surface: 659.303  Positive charged surface: 337.978  Negative charged surface: 321.325  Volume: 375.5
  Hydrophobic surface: 613.015  Hydrophilic surface: 46.288
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.