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ASINEX-ZINC04240392

 MMsINC code: MMs00321174
Type: Tautomer
Formula: C20H29N7S
SMILES:   s1c2c(nc1N1CCN(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/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.567 g/mol  logS: -4.11601  SlogP: 4.1082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0656085  Sterimol/B1: 2.12828  Sterimol/B2: 2.85752  Sterimol/B3: 5.4449
  Sterimol/B4: 9.5777  Sterimol/L: 17.9061 
 
 Surface and Volume Properties
  Accessible surface: 656.428  Positive charged surface: 401.318  Negative charged surface: 221.872  Volume: 387.875
  Hydrophobic surface: 526.079  Hydrophilic surface: 130.349
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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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Parent related molecule:


MMs00321173
ASINEX-ZINC04240392