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ASINEX-ZINC04847678

 MMsINC code: MMs00377737
Type: Ionized
Formula: C22H27FN5O+
SMILES:   Fc1ccc(cc1)Cn1nnnc1C([NH+]1CCC(CC1)C)c1ccc(OC)cc1
InChI:   InChI=1/C22H26FN5O/c1-16-11-13-27(14-12-16)21(18-5-9-20(29-2)10-6-18)22-24-25-26-28(22)15-17-3-7-19(23)8-4-17/h3-10,16,21H,11-15H2,1-2H3/p+1/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.0718 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.49 g/mol  logS: -4.05888  SlogP: 2.6352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.263626  Sterimol/B1: 2.22933  Sterimol/B2: 3.98965  Sterimol/B3: 6.42944
  Sterimol/B4: 9.54983  Sterimol/L: 15.4716 
 
 Surface and Volume Properties
  Accessible surface: 651.407  Positive charged surface: 425.624  Negative charged surface: 192.155  Volume: 390.75
  Hydrophobic surface: 573.779  Hydrophilic surface: 77.628
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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:


MMs00377736
ASINEX-ZINC04847678