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ASINEX-ZINC01347403

MMsINC code: MMs00242207

Type: Tautomer
Formula: C18H23N7
SMILES:   n1c(nc2n(nnc2c1NCCN1CCCC1)Cc1ccccc1)C
InChI:   InChI=1/C18H23N7/c1-14-20-17(19-9-12-24-10-5-6-11-24)16-18(21-14)25(23-22-16)13-15-7-3-2-4-8-15/h2-4,7-8H,5-6,9-13H2,1H3,(H,19,20,21)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=72.0959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.431 g/mol  logS: -3.03621  SlogP: 2.35212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0735242  Sterimol/B1: 1.969  Sterimol/B2: 3.18048  Sterimol/B3: 5.23854
  Sterimol/B4: 7.68071  Sterimol/L: 18.1224 
 
 Surface and Volume Properties
  Accessible surface: 635.465  Positive charged surface: 456.958  Negative charged surface: 178.507  Volume: 337
  Hydrophobic surface: 526.286  Hydrophilic surface: 109.179
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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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MMs00242206
ASINEX-ZINC01347403