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ENAMINE-ZINC03336757

 MMsINC code: MMs01380341
Type: Neutral
Formula: C23H17ClF2N2O
SMILES:   Clc1cc(F)c(F)cc1C(=O)NCC(c1ccccc1)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C23H17ClF2N2O/c24-19-11-21(26)20(25)10-16(19)23(29)28-12-17(14-6-2-1-3-7-14)18-13-27-22-9-5-4-8-15(18)22/h1-11,13,17,27H,12H2,(H,28,29)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.851 g/mol  logS: -6.61699  SlogP: 5.6614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147901  Sterimol/B1: 2.53807  Sterimol/B2: 4.11897  Sterimol/B3: 4.80203
  Sterimol/B4: 8.75258  Sterimol/L: 17.4046 
 
 Surface and Volume Properties
  Accessible surface: 652.452  Positive charged surface: 300.764  Negative charged surface: 346.326  Volume: 364.625
  Hydrophobic surface: 582.134  Hydrophilic surface: 70.318
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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.