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ASINEX-ZINC01330595

 MMsINC code: MMs00237333
Type: Neutral
Formula: C22H27FN5+
SMILES:   Fc1ccc(cc1)Cn1nnnc1C([NH+]1CCC(CC1)C)c1ccc(cc1)C
InChI:   InChI=1/C22H26FN5/c1-16-3-7-19(8-4-16)21(27-13-11-17(2)12-14-27)22-24-25-26-28(22)15-18-5-9-20(23)10-6-18/h3-10,17,21H,11-15H2,1-2H3/p+1/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.9288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.491 g/mol  logS: -4.48242  SlogP: 2.93502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155182  Sterimol/B1: 2.20954  Sterimol/B2: 4.30369  Sterimol/B3: 4.57076
  Sterimol/B4: 9.49801  Sterimol/L: 15.5619 
 
 Surface and Volume Properties
  Accessible surface: 603.846  Positive charged surface: 400.066  Negative charged surface: 171.176  Volume: 383.875
  Hydrophobic surface: 535.096  Hydrophilic surface: 68.75
 
 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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Ions/Tautomers related molecules


MMs00237334
ASINEX-ZINC01330595