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ENAMINE-ZINC04516667

 MMsINC code: MMs01545360
Type: Neutral
Formula: C24H22N2O5
SMILES:   o1cccc1\C=C/1\CCc2c\1nc1c(cccc1)c2C(OCC(=O)N1CCOCC1)=O
InChI:   InChI=1/C24H22N2O5/c27-21(26-9-12-29-13-10-26)15-31-24(28)22-18-5-1-2-6-20(18)25-23-16(7-8-19(22)23)14-17-4-3-11-30-17/h1-6,11,14H,7-10,12-13,15H2/b16-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.449 g/mol  logS: -4.94036  SlogP: 3.33017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.043335  Sterimol/B1: 2.94894  Sterimol/B2: 3.91451  Sterimol/B3: 3.95601
  Sterimol/B4: 10.6691  Sterimol/L: 19.8684 
 
 Surface and Volume Properties
  Accessible surface: 712.196  Positive charged surface: 446.975  Negative charged surface: 259.685  Volume: 389.5
  Hydrophobic surface: 610.755  Hydrophilic surface: 101.441
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.