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COMGENEX-ZINC06766517

 MMsINC code: MMs01201996
Type: Neutral
Formula: C20H17F2N3O3
SMILES:   Fc1cc(F)ccc1C1N(CCn2c1ccc2)C(=O)CNC(=O)c1occc1
InChI:   InChI=1/C20H17F2N3O3/c21-13-5-6-14(15(22)11-13)19-16-3-1-7-24(16)8-9-25(19)18(26)12-23-20(27)17-4-2-10-28-17/h1-7,10-11,19H,8-9,12H2,(H,23,27)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.0498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.37 g/mol  logS: -4.11391  SlogP: 3.0828  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0737764  Sterimol/B1: 2.82992  Sterimol/B2: 4.36024  Sterimol/B3: 4.96267
  Sterimol/B4: 7.47277  Sterimol/L: 17.3269 
 
 Surface and Volume Properties
  Accessible surface: 609.478  Positive charged surface: 334.878  Negative charged surface: 274.599  Volume: 336.375
  Hydrophobic surface: 513.506  Hydrophilic surface: 95.972
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.