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ENAMINE-ZINC03522827

 MMsINC code: MMs01489931
Type: Neutral
Formula: C22H19N3O5
SMILES:   o1c(nnc1COC(=O)c1cc(OCc2c(noc2C)C)ccc1)-c1ccccc1
InChI:   InChI=1/C22H19N3O5/c1-14-19(15(2)30-25-14)12-27-18-10-6-9-17(11-18)22(26)28-13-20-23-24-21(29-20)16-7-4-3-5-8-16/h3-11H,12-13H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.726 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.41 g/mol  logS: -6.42477  SlogP: 4.81024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0389582  Sterimol/B1: 2.21463  Sterimol/B2: 3.81401  Sterimol/B3: 4.64288
  Sterimol/B4: 7.00668  Sterimol/L: 22.3624 
 
 Surface and Volume Properties
  Accessible surface: 714.44  Positive charged surface: 385.075  Negative charged surface: 329.365  Volume: 373.875
  Hydrophobic surface: 564.468  Hydrophilic surface: 149.972
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.