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ASINEX-ZINC04875330

 MMsINC code: MMs00392176
Type: Neutral
Formula: C24H34N6+2
SMILES:   [NH+]1(CC[NH+](CC1)Cc1ccccc1)C(C(C)C)c1nnnn1CCc1ccccc1
InChI:   InChI=1/C24H32N6/c1-20(2)23(24-25-26-27-30(24)14-13-21-9-5-3-6-10-21)29-17-15-28(16-18-29)19-22-11-7-4-8-12-22/h3-12,20,23H,13-19H2,1-2H3/p+2/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.2 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.578 g/mol  logS: -3.25871  SlogP: 1.22477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.085393  Sterimol/B1: 3.16265  Sterimol/B2: 4.04605  Sterimol/B3: 5.16217
  Sterimol/B4: 7.24899  Sterimol/L: 20.387 
 
 Surface and Volume Properties
  Accessible surface: 715.585  Positive charged surface: 450.395  Negative charged surface: 232.528  Volume: 434.5
  Hydrophobic surface: 623.349  Hydrophilic surface: 92.236
 
 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


MMs00392178
ASINEX-ZINC04875330


MMs00392177
ASINEX-ZINC04875330