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ENAMINE-ZINC06567068

 MMsINC code: MMs01676043
Type: Neutral
Formula: C21H23FN4O3
SMILES:   Fc1ccccc1N1CCN(CC1)CC=1NC(=O)c2cc(OC)c(OC)cc2N=1
InChI:   InChI=1/C21H23FN4O3/c1-28-18-11-14-16(12-19(18)29-2)23-20(24-21(14)27)13-25-7-9-26(10-8-25)17-6-4-3-5-15(17)22/h3-6,11-12H,7-10,13H2,1-2H3,(H,23,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=183.071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.438 g/mol  logS: -4.35567  SlogP: 2.4385  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0398547  Sterimol/B1: 3.32635  Sterimol/B2: 3.46582  Sterimol/B3: 5.43404
  Sterimol/B4: 6.2404  Sterimol/L: 18.6072 
 
 Surface and Volume Properties
  Accessible surface: 659.941  Positive charged surface: 485.53  Negative charged surface: 174.412  Volume: 366.5
  Hydrophobic surface: 553.497  Hydrophilic surface: 106.444
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01676044
ENAMINE-ZINC06567068