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ASINEX-ZINC00884341

 MMsINC code: MMs00207367
Type: Neutral
Formula: C22H21F3N4O3
SMILES:   FC(F)(F)C1n2ncc(c2NC(C1)c1cc(OC)ccc1)C(=O)Nc1ccc(OC)cc1
InChI:   InChI=1/C22H21F3N4O3/c1-31-15-8-6-14(7-9-15)27-21(30)17-12-26-29-19(22(23,24)25)11-18(28-20(17)29)13-4-3-5-16(10-13)32-2/h3-10,12,18-19,28H,11H2,1-2H3,(H,27,30)/t18-,19+/m0/s1

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Potential Energy
Epot(MMFF94)=147.121 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.429 g/mol  logS: -5.0949  SlogP: 5.4238  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0511723  Sterimol/B1: 3.02435  Sterimol/B2: 3.14426  Sterimol/B3: 3.90961
  Sterimol/B4: 10.2524  Sterimol/L: 18.1195 
 
 Surface and Volume Properties
  Accessible surface: 695.957  Positive charged surface: 433.576  Negative charged surface: 262.381  Volume: 385.875
  Hydrophobic surface: 532.108  Hydrophilic surface: 163.849
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.