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CHEMBRIDGE-ZINC01069476

 MMsINC code: MMs00657829
Type: Neutral
Formula: C21H23FN4O3
SMILES:   Fc1ccccc1N1CCN(CC1)Cc1onc(n1)-c1cc(OC)c(OC)cc1
InChI:   InChI=1/C21H23FN4O3/c1-27-18-8-7-15(13-19(18)28-2)21-23-20(29-24-21)14-25-9-11-26(12-10-25)17-6-4-3-5-16(17)22/h3-8,13H,9-12,14H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=195.794 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.438 g/mol  logS: -5.32151  SlogP: 3.4815  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0931797  Sterimol/B1: 2.45605  Sterimol/B2: 3.81903  Sterimol/B3: 5.75377
  Sterimol/B4: 7.03754  Sterimol/L: 19.979 
 
 Surface and Volume Properties
  Accessible surface: 686.885  Positive charged surface: 489.938  Negative charged surface: 196.948  Volume: 370.5
  Hydrophobic surface: 601.252  Hydrophilic surface: 85.633
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00657830
CHEMBRIDGE-ZINC01069476