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ASINEX-ZINC05001383

 MMsINC code: MMs00430542
Type: Neutral
Formula: C20H29N8S+
SMILES:   S(CC)c1nnc(n1C)C1CC[NH+](CC1)Cc1nnnn1CCc1ccccc1
InChI:   InChI=1/C20H28N8S/c1-3-29-20-23-22-19(26(20)2)17-10-12-27(13-11-17)15-18-21-24-25-28(18)14-9-16-7-5-4-6-8-16/h4-8,17H,3,9-15H2,1-2H3/p+1

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Potential Energy
Epot(MMFF94)=28.2852 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.574 g/mol  logS: -3.26871  SlogP: 2.01077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0227986  Sterimol/B1: 3.02428  Sterimol/B2: 3.68195  Sterimol/B3: 5.02055
  Sterimol/B4: 5.46135  Sterimol/L: 23.8334 
 
 Surface and Volume Properties
  Accessible surface: 738.041  Positive charged surface: 487.187  Negative charged surface: 216.906  Volume: 407.625
  Hydrophobic surface: 589.044  Hydrophilic surface: 148.997
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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


MMs00430543
ASINEX-ZINC05001383