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COMGENEX-ZINC06690306

 MMsINC code: MMs01185617
Type: Neutral
Formula: C21H26F3N3O
SMILES:   FC(F)(F)c1ccccc1Cn1ccnc1CN(C(=O)C1CCCC1)C(C)C
InChI:   InChI=1/C21H26F3N3O/c1-15(2)27(20(28)16-7-3-4-8-16)14-19-25-11-12-26(19)13-17-9-5-6-10-18(17)21(22,23)24/h5-6,9-12,15-16H,3-4,7-8,13-14H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.1306 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: 0.111756  Sterimol/B1: 2.32834  Sterimol/B2: 2.39255  Sterimol/B3: 5.02235
  Sterimol/B4: 8.16789  Sterimol/L: 15.3526 
 
 Surface and Volume Properties
  Accessible surface: 595.922  Positive charged surface: 388.918  Negative charged surface: 207.004  Volume: 367
  Hydrophobic surface: 470.2  Hydrophilic surface: 125.722
 
 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.