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CHEMDIV-ZINC04110862

 MMsINC code: MMs00927005
Type: Neutral
Formula: C22H22N2O5
SMILES:   O1CCCC1CN1C(=O)c2c(N(CC(=O)c3cc(OC)ccc3)C1=O)cccc2
InChI:   InChI=1/C22H22N2O5/c1-28-16-7-4-6-15(12-16)20(25)14-23-19-10-3-2-9-18(19)21(26)24(22(23)27)13-17-8-5-11-29-17/h2-4,6-7,9-10,12,17H,5,8,11,13-14H2,1H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.7982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.427 g/mol  logS: -4.57057  SlogP: 3.1393  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0598176  Sterimol/B1: 2.36151  Sterimol/B2: 3.61599  Sterimol/B3: 5.41116
  Sterimol/B4: 8.52989  Sterimol/L: 18.7035 
 
 Surface and Volume Properties
  Accessible surface: 658.562  Positive charged surface: 443.457  Negative charged surface: 215.106  Volume: 368.625
  Hydrophobic surface: 569.376  Hydrophilic surface: 89.186
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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: 1
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Ions/Tautomers related molecules: no related molecules available.