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PUBCHEM-ZINC06282949

 MMsINC code: MMs03658825
Type: Neutral
Formula: C23H24N6O3
SMILES:   O1CCN(CC1)C(c1cc2c(nc1O)cc(OC)cc2)c1nnnn1Cc1ccccc1
InChI:   InChI=1/C23H24N6O3/c1-31-18-8-7-17-13-19(23(30)24-20(17)14-18)21(28-9-11-32-12-10-28)22-25-26-27-29(22)15-16-5-3-2-4-6-16/h2-8,13-14,21H,9-12,15H2,1H3,(H,24,30)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.38 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.484 g/mol  logS: -3.34825  SlogP: 2.7673  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0741777  Sterimol/B1: 3.52621  Sterimol/B2: 4.42426  Sterimol/B3: 5.03464
  Sterimol/B4: 6.23166  Sterimol/L: 19.2939 
 
 Surface and Volume Properties
  Accessible surface: 657.915  Positive charged surface: 416.154  Negative charged surface: 205.031  Volume: 402.125
  Hydrophobic surface: 536.085  Hydrophilic surface: 121.83
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03658826
PUBCHEM-ZINC06282949