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ASINEX-ZINC04230865

 MMsINC code: MMs00320338
Type: Neutral
Formula: C23H31FN5+
SMILES:   Fc1ccc(cc1)C[NH+](C(C(C)C)c1nnnn1C(C)(C)C)Cc1ccccc1
InChI:   InChI=1/C23H30FN5/c1-17(2)21(22-25-26-27-29(22)23(3,4)5)28(15-18-9-7-6-8-10-18)16-19-11-13-20(24)14-12-19/h6-14,17,21H,15-16H2,1-5H3/p+1/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.9777 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.534 g/mol  logS: -4.45151  SlogP: 4.4894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.23282  Sterimol/B1: 2.4919  Sterimol/B2: 4.51975  Sterimol/B3: 6.93577
  Sterimol/B4: 7.35726  Sterimol/L: 16.0512 
 
 Surface and Volume Properties
  Accessible surface: 637.947  Positive charged surface: 360.529  Negative charged surface: 243.706  Volume: 413.375
  Hydrophobic surface: 543.022  Hydrophilic surface: 94.925
 
 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


MMs00320339
ASINEX-ZINC04230865