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ASINEX-ZINC04847673

 MMsINC code: MMs00377726
Type: Neutral
Formula: C19H29FN5+
SMILES:   Fc1ccc(cc1)C([NH+]1CCC(CC1)C)c1nnnn1C(CC)(C)C
InChI:   InChI=1/C19H28FN5/c1-5-19(3,4)25-18(21-22-23-25)17(15-6-8-16(20)9-7-15)24-12-10-14(2)11-13-24/h6-9,14,17H,5,10-13H2,1-4H3/p+1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.1864 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.474 g/mol  logS: -3.424  SlogP: 2.7685  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141741  Sterimol/B1: 3.06965  Sterimol/B2: 3.13427  Sterimol/B3: 5.3873
  Sterimol/B4: 9.1577  Sterimol/L: 15.621 
 
 Surface and Volume Properties
  Accessible surface: 593.788  Positive charged surface: 382.514  Negative charged surface: 177.299  Volume: 352.75
  Hydrophobic surface: 502.29  Hydrophilic surface: 91.498
 
 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


MMs00377727
ASINEX-ZINC04847673