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COMGENEX-ZINC06688939

 MMsINC code: MMs01184006
Type: Neutral
Formula: C21H26F3N3O
SMILES:   FC(F)(F)c1ccc(cc1)Cn1ccnc1CN(C(=O)C1CCCC1)C(C)C
InChI:   InChI=1/C21H26F3N3O/c1-15(2)27(20(28)17-5-3-4-6-17)14-19-25-11-12-26(19)13-16-7-9-18(10-8-16)21(22,23)24/h7-12,15,17H,3-6,13-14H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.4866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.453 g/mol  logS: -4.57324  SlogP: 5.7217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.197198  Sterimol/B1: 2.84827  Sterimol/B2: 3.87848  Sterimol/B3: 5.34477
  Sterimol/B4: 8.0358  Sterimol/L: 16.226 
 
 Surface and Volume Properties
  Accessible surface: 629.53  Positive charged surface: 380.4  Negative charged surface: 249.13  Volume: 370.25
  Hydrophobic surface: 452.852  Hydrophilic surface: 176.678
 
 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.