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CHEMDIV-ZINC04961925

 MMsINC code: MMs00974791
Type: Neutral
Formula: C22H21N3O5
SMILES:   O1CCN(CC1)c1cc(NCCOC(=O)C)c2c3c1noc3-c1c(cccc1)C2=O
InChI:   InChI=1/C22H21N3O5/c1-13(26)29-9-6-23-16-12-17(25-7-10-28-11-8-25)20-19-18(16)21(27)14-4-2-3-5-15(14)22(19)30-24-20/h2-5,12,23H,6-11H2,1H3

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Potential Energy
Epot(MMFF94)=214.721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.426 g/mol  logS: -5.13128  SlogP: 2.8508  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0854267  Sterimol/B1: 2.32993  Sterimol/B2: 2.4654  Sterimol/B3: 4.67976
  Sterimol/B4: 12.6832  Sterimol/L: 15.0562 
 
 Surface and Volume Properties
  Accessible surface: 660.947  Positive charged surface: 448.393  Negative charged surface: 206.964  Volume: 369.5
  Hydrophobic surface: 524.092  Hydrophilic surface: 136.855
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.