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COMGENEX-ZINC06873097

 MMsINC code: MMs01219867
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-/m1/s1

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Potential Energy
Epot(MMFF94)=51.9165 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: 0.056897  Sterimol/B1: 2.55215  Sterimol/B2: 3.13969  Sterimol/B3: 4.19282
  Sterimol/B4: 10.0148  Sterimol/L: 18.3435 
 
 Surface and Volume Properties
  Accessible surface: 653.542  Positive charged surface: 376.713  Negative charged surface: 276.829  Volume: 367.25
  Hydrophobic surface: 560.192  Hydrophilic surface: 93.35
 
 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.