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ASINEX-ZINC04873634

 MMsINC code: MMs00391299
Type: Neutral
Formula: C18H29FN6+2
SMILES:   Fc1ccc(cc1)Cn1nnnc1C([NH+]1CC[NH+](CC1)C)CC(C)C
InChI:   InChI=1/C18H27FN6/c1-14(2)12-17(24-10-8-23(3)9-11-24)18-20-21-22-25(18)13-15-4-6-16(19)7-5-15/h4-7,14,17H,8-13H2,1-3H3/p+2/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.47 g/mol  logS: -2.55299  SlogP: -0.2772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.339663  Sterimol/B1: 1.98067  Sterimol/B2: 4.00232  Sterimol/B3: 6.28636
  Sterimol/B4: 10.358  Sterimol/L: 12.5211 
 
 Surface and Volume Properties
  Accessible surface: 584.617  Positive charged surface: 400.537  Negative charged surface: 150.41  Volume: 355.375
  Hydrophobic surface: 456.239  Hydrophilic surface: 128.378
 
 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


MMs00391300
ASINEX-ZINC04873634


MMs00391301
ASINEX-ZINC04873634