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ASINEX-ZINC00869779

 MMsINC code: MMs00201171
Type: Neutral
Formula: C18H19ClF3N3O3
SMILES:   Clc1cc(OC)c(NC(=O)Cn2nc(c3CCCCc23)C(F)(F)F)cc1OC
InChI:   InChI=1/C18H19ClF3N3O3/c1-27-14-8-12(15(28-2)7-11(14)19)23-16(26)9-25-13-6-4-3-5-10(13)17(24-25)18(20,21)22/h7-8H,3-6,9H2,1-2H3,(H,23,26)

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Potential Energy
Epot(MMFF94)=119.125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.815 g/mol  logS: -4.84469  SlogP: 4.66784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127093  Sterimol/B1: 2.52534  Sterimol/B2: 4.47509  Sterimol/B3: 5.13647
  Sterimol/B4: 8.64152  Sterimol/L: 15.5051 
 
 Surface and Volume Properties
  Accessible surface: 640.469  Positive charged surface: 400.428  Negative charged surface: 240.042  Volume: 345.875
  Hydrophobic surface: 479.005  Hydrophilic surface: 161.464
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.