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ASINEX-ZINC04230631

 MMsINC code: MMs00319854
Type: Tautomer
Formula: C22H30N6
SMILES:   n1nnn(C(CC)(C)C)c1C(N1CC(CCC1)C)c1cc2c(nccc2)cc1
InChI:   InChI=1/C22H30N6/c1-5-22(3,4)28-21(24-25-26-28)20(27-13-7-8-16(2)15-27)18-10-11-19-17(14-18)9-6-12-23-19/h6,9-12,14,16,20H,5,7-8,13,15H2,1-4H3/t16-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.882 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.524 g/mol  logS: -3.4285  SlogP: 4.5947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.206212  Sterimol/B1: 2.98119  Sterimol/B2: 4.9169  Sterimol/B3: 6.14507
  Sterimol/B4: 8.65374  Sterimol/L: 14.4508 
 
 Surface and Volume Properties
  Accessible surface: 627.208  Positive charged surface: 406.266  Negative charged surface: 183.527  Volume: 384.25
  Hydrophobic surface: 515.403  Hydrophilic surface: 111.805
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs00319853
ASINEX-ZINC04230631