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COMGENEX-ZINC06872436

 MMsINC code: MMs01219376
Type: Neutral
Formula: C21H22F3N3O2
SMILES:   FC(F)(F)c1cc(ccc1)CN(CC1ON=C(C1)c1ccccc1)C(=O)NCC
InChI:   InChI=1/C21H22F3N3O2/c1-2-25-20(28)27(13-15-7-6-10-17(11-15)21(22,23)24)14-18-12-19(26-29-18)16-8-4-3-5-9-16/h3-11,18H,2,12-14H2,1H3,(H,25,28)/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=63.8671 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.42 g/mol  logS: -5.00756  SlogP: 5.008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0491736  Sterimol/B1: 2.48859  Sterimol/B2: 2.56112  Sterimol/B3: 4.93925
  Sterimol/B4: 9.54231  Sterimol/L: 19.3573 
 
 Surface and Volume Properties
  Accessible surface: 663.695  Positive charged surface: 359.935  Negative charged surface: 303.76  Volume: 369.375
  Hydrophobic surface: 479.109  Hydrophilic surface: 184.586
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.