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NCID-ZINC01726314

 MMsINC code: MMs02350023
Type: Neutral
Formula: C22H24N2O6
SMILES:   O1C(C(=O)C1(CC)C(OCC)=O)C1N(Cc2c1nc1c(c2)cccc1)C(OCC)=O
InChI:   InChI=1/C22H24N2O6/c1-4-22(20(26)28-5-2)19(25)18(30-22)17-16-14(12-24(17)21(27)29-6-3)11-13-9-7-8-10-15(13)23-16/h7-11,17-18H,4-6,12H2,1-3H3/t17-,18-,22-/m0/s1

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Potential Energy
Epot(MMFF94)=75.3899 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.442 g/mol  logS: -4.5801  SlogP: 3.2897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128041  Sterimol/B1: 2.52718  Sterimol/B2: 3.51308  Sterimol/B3: 5.54904
  Sterimol/B4: 10.7068  Sterimol/L: 16.7494 
 
 Surface and Volume Properties
  Accessible surface: 673.454  Positive charged surface: 441.409  Negative charged surface: 224.407  Volume: 383.625
  Hydrophobic surface: 503.885  Hydrophilic surface: 169.569
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.