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ASINEX-ZINC04873483

 MMsINC code: MMs00391236
Type: Neutral
Formula: C18H27FN6+2
SMILES:   Fc1ccc(cc1)Cn1nnnc1C([NH+]1CC[NH+](CC1)CC=C)CC
InChI:   InChI=1/C18H25FN6/c1-3-9-23-10-12-24(13-11-23)17(4-2)18-20-21-22-25(18)14-15-5-7-16(19)8-6-15/h3,5-8,17H,1,4,9-14H2,2H3/p+2/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.8692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.454 g/mol  logS: -2.01878  SlogP: -0.3571  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.203511  Sterimol/B1: 2.53242  Sterimol/B2: 2.53603  Sterimol/B3: 7.14931
  Sterimol/B4: 9.13434  Sterimol/L: 14.4582 
 
 Surface and Volume Properties
  Accessible surface: 598.592  Positive charged surface: 380.424  Negative charged surface: 184.035  Volume: 353.25
  Hydrophobic surface: 457.906  Hydrophilic surface: 140.686
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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


MMs00391237
ASINEX-ZINC04873483