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COMGENEX-ZINC06688951

 MMsINC code: MMs01184019
Type: Neutral
Formula: C18H20F3N3O
SMILES:   FC(F)(F)c1ccc(cc1)Cn1ccnc1CN(C(=O)CC)C1CC1
InChI:   InChI=1/C18H20F3N3O/c1-2-17(25)24(15-7-8-15)12-16-22-9-10-23(16)11-13-3-5-14(6-4-13)18(19,20)21/h3-6,9-10,15H,2,7-8,11-12H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.372 g/mol  logS: -3.34103  SlogP: 4.6955  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161993  Sterimol/B1: 2.95921  Sterimol/B2: 4.17914  Sterimol/B3: 5.5531
  Sterimol/B4: 6.98117  Sterimol/L: 15.4307 
 
 Surface and Volume Properties
  Accessible surface: 583.576  Positive charged surface: 324.866  Negative charged surface: 258.711  Volume: 322.875
  Hydrophobic surface: 366.242  Hydrophilic surface: 217.334
 
 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.