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ASINEX-ZINC04967326

 MMsINC code: MMs00416147
Type: Tautomer
Formula: C24H30N6
SMILES:   n1c(nc(-n2nc(cc2C)C)cc1N1CC2N(C(CC2)CC1)Cc1ccccc1)C
InChI:   InChI=1/C24H30N6/c1-17-13-18(2)30(27-17)24-14-23(25-19(3)26-24)28-12-11-21-9-10-22(16-28)29(21)15-20-7-5-4-6-8-20/h4-8,13-14,21-22H,9-12,15-16H2,1-3H3/t21-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=193.47 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.546 g/mol  logS: -4.17943  SlogP: 4.09726  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.248667  Sterimol/B1: 2.54421  Sterimol/B2: 3.68161  Sterimol/B3: 7.62591
  Sterimol/B4: 8.90209  Sterimol/L: 15.5026 
 
 Surface and Volume Properties
  Accessible surface: 706.652  Positive charged surface: 476.89  Negative charged surface: 229.762  Volume: 409.375
  Hydrophobic surface: 642.69  Hydrophilic surface: 63.962
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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:


MMs00416146
ASINEX-ZINC04967326