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COMGENEX-ZINC06873096

 MMsINC code: MMs01219866
Type: Neutral
Formula: C21H22F3N3O2
SMILES:   Fc1cc(F)ccc1CN(CC1ON=C(C1)c1ccc(F)cc1)C(=O)NC(C)C
InChI:   InChI=1/C21H22F3N3O2/c1-13(2)25-21(28)27(11-15-5-8-17(23)9-19(15)24)12-18-10-20(26-29-18)14-3-6-16(22)7-4-14/h3-9,13,18H,10-12H2,1-2H3,(H,25,28)/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=51.1798 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.42 g/mol  logS: -5.16316  SlogP: 4.4835  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0696518  Sterimol/B1: 2.40688  Sterimol/B2: 3.66542  Sterimol/B3: 3.73277
  Sterimol/B4: 10.9191  Sterimol/L: 17.8505 
 
 Surface and Volume Properties
  Accessible surface: 658.057  Positive charged surface: 373.824  Negative charged surface: 284.233  Volume: 368.25
  Hydrophobic surface: 551.237  Hydrophilic surface: 106.82
 
 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.