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OTAVA-ZINC06143449

 MMsINC code: MMs02605835
Type: Neutral
Formula: C23H24ClFN4O3
SMILES:   Clc1cccc(F)c1COc1ccc(cc1OCC)\C=N\Nc1nc(cc(O)n1)CCC
InChI:   InChI=1/C23H24ClFN4O3/c1-3-6-16-12-22(30)28-23(27-16)29-26-13-15-9-10-20(21(11-15)31-4-2)32-14-17-18(24)7-5-8-19(17)25/h5,7-13H,3-4,6,14H2,1-2H3,(H2,27,28,29,30)/b26-13+

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Potential Energy
Epot(MMFF94)=81.1083 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 458.921 g/mol  logS: -6.71634  SlogP: 5.61727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0223163  Sterimol/B1: 3.37715  Sterimol/B2: 5.23335  Sterimol/B3: 6.4715
  Sterimol/B4: 6.52049  Sterimol/L: 23.3477 
 
 Surface and Volume Properties
  Accessible surface: 804.053  Positive charged surface: 495.462  Negative charged surface: 308.591  Volume: 421.625
  Hydrophobic surface: 603.417  Hydrophilic surface: 200.636
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.