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MAYBRIDGE-ZINC01042934

 MMsINC code: MMs02154863
Type: Neutral
Formula: C17H16ClF3N2O2
SMILES:   Clc1ccc(N(C(=O)c2cnc(OCC)cc2C(F)(F)F)CC)cc1
InChI:   InChI=1/C17H16ClF3N2O2/c1-3-23(12-7-5-11(18)6-8-12)16(24)13-10-22-15(25-4-2)9-14(13)17(19,20)21/h5-10H,3-4H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.774 g/mol  logS: -4.79764  SlogP: 5.1307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0370833  Sterimol/B1: 2.39202  Sterimol/B2: 2.63563  Sterimol/B3: 3.43728
  Sterimol/B4: 8.21513  Sterimol/L: 18.2221 
 
 Surface and Volume Properties
  Accessible surface: 580.573  Positive charged surface: 292.278  Negative charged surface: 288.295  Volume: 312.375
  Hydrophobic surface: 419.407  Hydrophilic surface: 161.166
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.