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ASINEX-ZINC00867148

 MMsINC code: MMs00200070
Type: Neutral
Formula: C21H20F3N5O
SMILES:   FC(F)(F)C1n2ncc(c2NC(C1)c1ccc(cc1)C)C(=O)NCc1cccnc1
InChI:   InChI=1/C21H20F3N5O/c1-13-4-6-15(7-5-13)17-9-18(21(22,23)24)29-19(28-17)16(12-27-29)20(30)26-11-14-3-2-8-25-10-14/h2-8,10,12,17-18,28H,9,11H2,1H3,(H,26,30)/t17-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.991 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.419 g/mol  logS: -4.15396  SlogP: 5.05412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0511046  Sterimol/B1: 2.28431  Sterimol/B2: 3.41799  Sterimol/B3: 4.05429
  Sterimol/B4: 9.92011  Sterimol/L: 19.6199 
 
 Surface and Volume Properties
  Accessible surface: 672.292  Positive charged surface: 398.546  Negative charged surface: 273.745  Volume: 365.125
  Hydrophobic surface: 499.42  Hydrophilic surface: 172.872
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.