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ASINEX-ZINC04968385

 MMsINC code: MMs00417346
Type: Neutral
Formula: C23H29FN6+2
SMILES:   Fc1ccccc1C([NH+]1CC2[NH+](CCC2)CC1)c1nnnn1CCc1ccccc1
InChI:   InChI=1/C23H27FN6/c24-21-11-5-4-10-20(21)22(29-16-15-28-13-6-9-19(28)17-29)23-25-26-27-30(23)14-12-18-7-2-1-3-8-18/h1-5,7-8,10-11,19,22H,6,9,12-17H2/p+2/t19-,22-/m1/s1

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Potential Energy
Epot(MMFF94)=111.244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.525 g/mol  logS: -3.37532  SlogP: 0.45197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.211375  Sterimol/B1: 2.55986  Sterimol/B2: 2.7621  Sterimol/B3: 8.01336
  Sterimol/B4: 8.90001  Sterimol/L: 16.3887 
 
 Surface and Volume Properties
  Accessible surface: 663.487  Positive charged surface: 428.362  Negative charged surface: 202.736  Volume: 407.5
  Hydrophobic surface: 593.256  Hydrophilic surface: 70.231
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  Chiral centers: 2
 
 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


MMs00417348
ASINEX-ZINC04968385


MMs00417347
ASINEX-ZINC04968385