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COMGENEX-ZINC06690314

 MMsINC code: MMs01185627
Type: Neutral
Formula: C21H24F3N3O
SMILES:   FC(F)(F)c1ccccc1Cn1ccnc1CN(C(=O)C1CCCC1)C1CC1
InChI:   InChI=1/C21H24F3N3O/c22-21(23,24)18-8-4-3-7-16(18)13-26-12-11-25-19(26)14-27(17-9-10-17)20(28)15-5-1-2-6-15/h3-4,7-8,11-12,15,17H,1-2,5-6,9-10,13-14H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.0424 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.437 g/mol  logS: -4.4712  SlogP: 5.4757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139048  Sterimol/B1: 2.68408  Sterimol/B2: 4.96241  Sterimol/B3: 5.22091
  Sterimol/B4: 5.81255  Sterimol/L: 14.5458 
 
 Surface and Volume Properties
  Accessible surface: 590.772  Positive charged surface: 384.023  Negative charged surface: 206.749  Volume: 361
  Hydrophobic surface: 468.868  Hydrophilic surface: 121.904
 
 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.