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CHEMDIV-ZINC02926424

 MMsINC code: MMs00892560
Type: Neutral
Formula: C20H19F2N3O2
SMILES:   Fc1cc(F)ccc1-n1c2c(nc1C)cc(cc2)C(=O)NCC1OCCC1
InChI:   InChI=1/C20H19F2N3O2/c1-12-24-17-9-13(20(26)23-11-15-3-2-8-27-15)4-6-19(17)25(12)18-7-5-14(21)10-16(18)22/h4-7,9-10,15H,2-3,8,11H2,1H3,(H,23,26)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.1743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.387 g/mol  logS: -4.94585  SlogP: 3.52092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0385625  Sterimol/B1: 2.42557  Sterimol/B2: 3.43269  Sterimol/B3: 4.18123
  Sterimol/B4: 7.65267  Sterimol/L: 18.0055 
 
 Surface and Volume Properties
  Accessible surface: 631.78  Positive charged surface: 379.649  Negative charged surface: 252.131  Volume: 339.875
  Hydrophobic surface: 555.023  Hydrophilic surface: 76.757
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.