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CHEMDIV-ZINC06940177

 MMsINC code: MMs01065919
Type: Neutral
Formula: C22H18ClFN4O
SMILES:   Clc1ccccc1CNC(=O)c1c(nn(c1-n1cccc1)-c1ccc(F)cc1)C
InChI:   InChI=1/C22H18ClFN4O/c1-15-20(21(29)25-14-16-6-2-3-7-19(16)23)22(27-12-4-5-13-27)28(26-15)18-10-8-17(24)9-11-18/h2-13H,14H2,1H3,(H,25,29)

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Potential Energy
Epot(MMFF94)=91.7341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.864 g/mol  logS: -5.26783  SlogP: 4.96032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.093855  Sterimol/B1: 2.33988  Sterimol/B2: 4.0844  Sterimol/B3: 4.12349
  Sterimol/B4: 9.24174  Sterimol/L: 17.1693 
 
 Surface and Volume Properties
  Accessible surface: 630.64  Positive charged surface: 308.415  Negative charged surface: 322.225  Volume: 373.875
  Hydrophobic surface: 558.527  Hydrophilic surface: 72.113
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.