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IBS-ZINC04777067

 MMsINC code: MMs01892677
Type: Neutral
Formula: C21H18FN3O2
SMILES:   Fc1ccc(Nc2nc3CC(CC(=O)c3cn2)c2ccc(OC)cc2)cc1
InChI:   InChI=1/C21H18FN3O2/c1-27-17-8-2-13(3-9-17)14-10-19-18(20(26)11-14)12-23-21(25-19)24-16-6-4-15(22)5-7-16/h2-9,12,14H,10-11H2,1H3,(H,23,24,25)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.0175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.392 g/mol  logS: -5.08271  SlogP: 4.28057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0365243  Sterimol/B1: 2.82911  Sterimol/B2: 2.93268  Sterimol/B3: 4.44324
  Sterimol/B4: 6.69759  Sterimol/L: 20.7942 
 
 Surface and Volume Properties
  Accessible surface: 617.798  Positive charged surface: 395.094  Negative charged surface: 222.704  Volume: 336.25
  Hydrophobic surface: 521.138  Hydrophilic surface: 96.66
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.