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ASINEX-ZINC04230542

 MMsINC code: MMs00319696
Type: Ionized
Formula: C16H23FN5O2+
SMILES:   Fc1ccc(cc1)C([NH+]1CCC(O)CC1)c1nnnn1CCOC
InChI:   InChI=1/C16H22FN5O2/c1-24-11-10-22-16(18-19-20-22)15(12-2-4-13(17)5-3-12)21-8-6-14(23)7-9-21/h2-5,14-15,23H,6-11H2,1H3/p+1/t15-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.7025 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.391 g/mol  logS: -1.46371  SlogP: -0.0505  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124316  Sterimol/B1: 2.5415  Sterimol/B2: 4.8693  Sterimol/B3: 5.01081
  Sterimol/B4: 6.04573  Sterimol/L: 15.398 
 
 Surface and Volume Properties
  Accessible surface: 554.405  Positive charged surface: 374.711  Negative charged surface: 146.246  Volume: 317.625
  Hydrophobic surface: 450.617  Hydrophilic surface: 103.788
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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:


MMs00319695
ASINEX-ZINC04230542