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ASINEX-ZINC04873204

 MMsINC code: MMs00391092
Type: Neutral
Formula: C24H34N6+2
SMILES:   [NH+]1(CC[NH+](CC1)Cc1ccccc1)C(CC(C)C)c1nnnn1Cc1ccccc1
InChI:   InChI=1/C24H32N6/c1-20(2)17-23(24-25-26-27-30(24)19-22-11-7-4-8-12-22)29-15-13-28(14-16-29)18-21-9-5-3-6-10-21/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)=117.193 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.578 g/mol  logS: -4.02591  SlogP: 1.4205  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103791  Sterimol/B1: 2.5056  Sterimol/B2: 3.06964  Sterimol/B3: 5.21391
  Sterimol/B4: 8.80771  Sterimol/L: 18.588 
 
 Surface and Volume Properties
  Accessible surface: 696.613  Positive charged surface: 453.605  Negative charged surface: 209.597  Volume: 432.375
  Hydrophobic surface: 591.883  Hydrophilic surface: 104.73
 
 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


MMs00391094
ASINEX-ZINC04873204


MMs00391093
ASINEX-ZINC04873204