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ASINEX-ZINC04847665

 MMsINC code: MMs00377710
Type: Neutral
Formula: C20H29FN5+
SMILES:   Fc1ccc(cc1)C([NH+]1CCC(CC1)C)c1nnnn1C1CCCCC1
InChI:   InChI=1/C20H28FN5/c1-15-11-13-25(14-12-15)19(16-7-9-17(21)10-8-16)20-22-23-24-26(20)18-5-3-2-4-6-18/h7-10,15,18-19H,2-6,11-14H2,1H3/p+1/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.9276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.485 g/mol  logS: -3.71174  SlogP: 2.9126  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116747  Sterimol/B1: 3.22894  Sterimol/B2: 3.51595  Sterimol/B3: 5.27743
  Sterimol/B4: 7.98368  Sterimol/L: 15.8843 
 
 Surface and Volume Properties
  Accessible surface: 604.832  Positive charged surface: 413.603  Negative charged surface: 157.87  Volume: 362.5
  Hydrophobic surface: 548.854  Hydrophilic surface: 55.978
 
 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


MMs00377711
ASINEX-ZINC04847665