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IFLAB-ZINC04272784

MMsINC code: MMs02033241

Type: Neutral
Formula: C18H22N6
SMILES:   n1c(N2CCCCC2)c2c(nc1N(C)c1ccccc1)n(nc2)C
InChI:   InChI=1/C18H22N6/c1-22(14-9-5-3-6-10-14)18-20-16-15(13-19-23(16)2)17(21-18)24-11-7-4-8-12-24/h3,5-6,9-10,13H,4,7-8,11-12H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=104.331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.416 g/mol  logS: -4.5748  SlogP: 3.4807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0640016  Sterimol/B1: 2.46152  Sterimol/B2: 3.41178  Sterimol/B3: 3.66582
  Sterimol/B4: 8.83524  Sterimol/L: 16.1255 
 
 Surface and Volume Properties
  Accessible surface: 576.871  Positive charged surface: 450.307  Negative charged surface: 122.101  Volume: 321.375
  Hydrophobic surface: 530.555  Hydrophilic surface: 46.316
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.