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PEAKDALE-ZINC04240674

 MMsINC code: MMs02615890
Type: Ionized
Formula: C20H27FN3O4+
SMILES:   Fc1ccc(cc1)C(Oc1nc(OC)cc(OC)n1)CCC[NH+]1CCOCC1
InChI:   InChI=1/C20H26FN3O4/c1-25-18-14-19(26-2)23-20(22-18)28-17(15-5-7-16(21)8-6-15)4-3-9-24-10-12-27-13-11-24/h5-8,14,17H,3-4,9-13H2,1-2H3/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.0191 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.451 g/mol  logS: -4.29454  SlogP: 1.5438  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171808  Sterimol/B1: 2.38631  Sterimol/B2: 5.96323  Sterimol/B3: 7.05187
  Sterimol/B4: 8.21316  Sterimol/L: 15.3232 
 
 Surface and Volume Properties
  Accessible surface: 681.636  Positive charged surface: 534.633  Negative charged surface: 147.003  Volume: 375.5
  Hydrophobic surface: 588.239  Hydrophilic surface: 93.397
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02615889
PEAKDALE-ZINC04240674