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ASINEX-ZINC04985509

 MMsINC code: MMs00422695
Type: Neutral
Formula: C22H30N6
SMILES:   n1c(nc2n(nnc2c1NC1CCCCCC1)Cc1ccccc1)CC(C)C
InChI:   InChI=1/C22H30N6/c1-16(2)14-19-24-21(23-18-12-8-3-4-9-13-18)20-22(25-19)28(27-26-20)15-17-10-6-5-7-11-17/h5-7,10-11,16,18H,3-4,8-9,12-15H2,1-2H3,(H,23,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.3159 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.524 g/mol  logS: -5.80451  SlogP: 4.86917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0969499  Sterimol/B1: 3.55058  Sterimol/B2: 3.71722  Sterimol/B3: 4.40262
  Sterimol/B4: 7.87458  Sterimol/L: 16.869 
 
 Surface and Volume Properties
  Accessible surface: 652.664  Positive charged surface: 448.69  Negative charged surface: 203.974  Volume: 389.25
  Hydrophobic surface: 535.04  Hydrophilic surface: 117.624
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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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Ions/Tautomers related molecules: no related molecules available.