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COMGENEX-ZINC06695300

 MMsINC code: MMs01186902
Type: Neutral
Formula: C18H20F3N3O
SMILES:   FC(F)(F)c1cc(ccc1)Cn1ccnc1CN(CC1CC1)C(=O)C
InChI:   InChI=1/C18H20F3N3O/c1-13(25)24(10-14-5-6-14)12-17-22-7-8-23(17)11-15-3-2-4-16(9-15)18(19,20)21/h2-4,7-9,14H,5-6,10-12H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.1789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.372 g/mol  logS: -3.21559  SlogP: 4.553  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.098161  Sterimol/B1: 2.0517  Sterimol/B2: 3.13315  Sterimol/B3: 4.702
  Sterimol/B4: 7.13651  Sterimol/L: 16.399 
 
 Surface and Volume Properties
  Accessible surface: 587.613  Positive charged surface: 337.801  Negative charged surface: 249.812  Volume: 322.25
  Hydrophobic surface: 384.636  Hydrophilic surface: 202.977
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.