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PUBCHEM-ZINC05849989

 MMsINC code: MMs03416185
Type: Neutral
Formula: C22H27N7O
SMILES:   O=C(NC1CCCCC1)c1ccc(N(Cc2nc3c(nc(nc3N)N)cc2)C)cc1
InChI:   InChI=1/C22H27N7O/c1-29(13-16-9-12-18-19(25-16)20(23)28-22(24)27-18)17-10-7-14(8-11-17)21(30)26-15-5-3-2-4-6-15/h7-12,15H,2-6,13H2,1H3,(H,26,30)(H4,23,24,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.8575 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.506 g/mol  logS: -4.66534  SlogP: 3.1545  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0383764  Sterimol/B1: 2.47273  Sterimol/B2: 3.26654  Sterimol/B3: 4.16357
  Sterimol/B4: 9.35115  Sterimol/L: 19.9856 
 
 Surface and Volume Properties
  Accessible surface: 699.887  Positive charged surface: 514.636  Negative charged surface: 185.25  Volume: 394.25
  Hydrophobic surface: 456.482  Hydrophilic surface: 243.405
 
 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.