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PUBCHEM-ZINC05837590

 MMsINC code: MMs03408858
Type: Neutral
Formula: C23H27N7
SMILES:   n1c(N)c2nc(cnc2nc1N)CNc1cc2c(cc1CCCCCC)cccc2
InChI:   InChI=1/C23H27N7/c1-2-3-4-5-10-17-11-15-8-6-7-9-16(15)12-19(17)26-13-18-14-27-22-20(28-18)21(24)29-23(25)30-22/h6-9,11-12,14,26H,2-5,10,13H2,1H3,(H4,24,25,27,29,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.6032 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.518 g/mol  logS: -7.51049  SlogP: 4.73867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0846575  Sterimol/B1: 2.20182  Sterimol/B2: 3.61328  Sterimol/B3: 4.50967
  Sterimol/B4: 10.9899  Sterimol/L: 18.8607 
 
 Surface and Volume Properties
  Accessible surface: 730.596  Positive charged surface: 514.627  Negative charged surface: 205.238  Volume: 401.375
  Hydrophobic surface: 482.916  Hydrophilic surface: 247.68
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.