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COMGENEX-ZINC06723928

 MMsINC code: MMs01194670
Type: Neutral
Formula: C21H18F3N3O
SMILES:   Fc1cc(ccc1F)Cn1ccnc1CN(C(=O)c1ccc(F)cc1)CC=C
InChI:   InChI=1/C21H18F3N3O/c1-2-10-27(21(28)16-4-6-17(22)7-5-16)14-20-25-9-11-26(20)13-15-3-8-18(23)19(24)12-15/h2-9,11-12H,1,10,13-14H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.389 g/mol  logS: -4.67204  SlogP: 4.7099  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10712  Sterimol/B1: 2.43247  Sterimol/B2: 2.8503  Sterimol/B3: 4.93598
  Sterimol/B4: 8.66063  Sterimol/L: 16.5551 
 
 Surface and Volume Properties
  Accessible surface: 597.493  Positive charged surface: 327.914  Negative charged surface: 269.579  Volume: 346
  Hydrophobic surface: 506.616  Hydrophilic surface: 90.877
 
 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.