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IBS-ZINC05459280

 MMsINC code: MMs01950355
Type: Neutral
Formula: C23H20FN3O
SMILES:   Fc1ccc(cc1)C1Nc2n(c3c(n2)cccc3)C(C1)c1cc(OC)ccc1
InChI:   InChI=1/C23H20FN3O/c1-28-18-6-4-5-16(13-18)22-14-20(15-9-11-17(24)12-10-15)26-23-25-19-7-2-3-8-21(19)27(22)23/h2-13,20,22H,14H2,1H3,(H,25,26)/t20-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.9401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.431 g/mol  logS: -6.32856  SlogP: 5.5213  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101266  Sterimol/B1: 2.22273  Sterimol/B2: 3.42174  Sterimol/B3: 4.76575
  Sterimol/B4: 10.5539  Sterimol/L: 16.0666 
 
 Surface and Volume Properties
  Accessible surface: 621.169  Positive charged surface: 377.744  Negative charged surface: 243.424  Volume: 357.75
  Hydrophobic surface: 555.853  Hydrophilic surface: 65.316
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.