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ASINEX-ZINC04230540

 MMsINC code: MMs00319692
Type: Ionized
Formula: C18H27FN5O+
SMILES:   Fc1ccc(cc1)C([NH+]1CCC(O)CC1)c1nnnn1C(CC)(C)C
InChI:   InChI=1/C18H26FN5O/c1-4-18(2,3)24-17(20-21-22-24)16(13-5-7-14(19)8-6-13)23-11-9-15(25)10-12-23/h5-8,15-16,25H,4,9-12H2,1-3H3/p+1/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.7863 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.446 g/mol  logS: -2.50447  SlogP: 1.4933  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160872  Sterimol/B1: 3.13615  Sterimol/B2: 4.06548  Sterimol/B3: 5.34071
  Sterimol/B4: 8.46664  Sterimol/L: 14.9895 
 
 Surface and Volume Properties
  Accessible surface: 578.487  Positive charged surface: 364.336  Negative charged surface: 180.844  Volume: 346.375
  Hydrophobic surface: 455.606  Hydrophilic surface: 122.881
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00319691
ASINEX-ZINC04230540