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CHEMDIV-ZINC00601242

 MMsINC code: MMs00855605
Type: Neutral
Formula: C23H25N5O5
SMILES:   O1c2c(OCC1C(=O)N1CCN(CC1)c1nc(N)c3cc(OC)c(OC)cc3n1)cccc2
InChI:   InChI=1/C23H25N5O5/c1-30-18-11-14-15(12-19(18)31-2)25-23(26-21(14)24)28-9-7-27(8-10-28)22(29)20-13-32-16-5-3-4-6-17(16)33-20/h3-6,11-12,20H,7-10,13H2,1-2H3,(H2,24,25,26)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=167.229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.483 g/mol  logS: -5.05583  SlogP: 1.7178  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0469466  Sterimol/B1: 2.52189  Sterimol/B2: 4.65475  Sterimol/B3: 5.73486
  Sterimol/B4: 6.94382  Sterimol/L: 21.6287 
 
 Surface and Volume Properties
  Accessible surface: 732.716  Positive charged surface: 551.332  Negative charged surface: 175.849  Volume: 409
  Hydrophobic surface: 559.595  Hydrophilic surface: 173.121
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  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: no related molecules available.