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PEAKDALE-ZINC01502639

 MMsINC code: MMs02612820
Type: Neutral
Formula: C21H17ClF2N4O
SMILES:   Clc1ccc(cc1)-c1cnc(nc1)N1CCN(CC1)C(=O)c1c(F)cccc1F
InChI:   InChI=1/C21H17ClF2N4O/c22-16-6-4-14(5-7-16)15-12-25-21(26-13-15)28-10-8-27(9-11-28)20(29)19-17(23)2-1-3-18(19)24/h1-7,12-13H,8-11H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.97 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.843 g/mol  logS: -6.55084  SlogP: 4.0376  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0503774  Sterimol/B1: 2.35965  Sterimol/B2: 3.27307  Sterimol/B3: 4.23622
  Sterimol/B4: 6.85113  Sterimol/L: 20.5136 
 
 Surface and Volume Properties
  Accessible surface: 644.224  Positive charged surface: 349.467  Negative charged surface: 283.707  Volume: 359
  Hydrophobic surface: 582.913  Hydrophilic surface: 61.311
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.