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ASINEX-ZINC04240392

 MMsINC code: MMs00321173
Type: Neutral
Formula: C20H30N7S+
SMILES:   s1c2c(nc1N1CC[NH+](CC1)C(CCC)c1nnnn1C(C)(C)C)cccc2
InChI:   InChI=1/C20H29N7S/c1-5-8-16(18-22-23-24-27(18)20(2,3)4)25-11-13-26(14-12-25)19-21-15-9-6-7-10-17(15)28-19/h6-7,9-10,16H,5,8,11-14H2,1-4H3/p+1/t16-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.3811 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.575 g/mol  logS: -4.09162  SlogP: 2.6911  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0845224  Sterimol/B1: 2.26392  Sterimol/B2: 4.00996  Sterimol/B3: 4.81345
  Sterimol/B4: 9.79293  Sterimol/L: 17.8625 
 
 Surface and Volume Properties
  Accessible surface: 666.775  Positive charged surface: 424.956  Negative charged surface: 208.192  Volume: 401
  Hydrophobic surface: 531.412  Hydrophilic surface: 135.363
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs00321174
ASINEX-ZINC04240392