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ASINEX-ZINC05001383

 MMsINC code: MMs00430543
Type: Tautomer
Formula: C20H28N8S
SMILES:   S(CC)c1nnc(n1C)C1CCN(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

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.4152 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.566 g/mol  logS: -3.2931  SlogP: 3.42787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0832884  Sterimol/B1: 3.42066  Sterimol/B2: 4.0121  Sterimol/B3: 4.84
  Sterimol/B4: 8.05478  Sterimol/L: 17.9814 
 
 Surface and Volume Properties
  Accessible surface: 703.309  Positive charged surface: 445.887  Negative charged surface: 224.561  Volume: 400.5
  Hydrophobic surface: 562.124  Hydrophilic surface: 141.185
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  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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Parent related molecule:


MMs00430542
ASINEX-ZINC05001383