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IFLAB-ZINC02693130

 MMsINC code: MMs01994310
Type: Neutral
Formula: C24H26N2O4
SMILES:   O1CCN(CC1)c1c2cc(OC)c(OC)cc2ncc1C(=O)c1ccc(cc1)CC
InChI:   InChI=1/C24H26N2O4/c1-4-16-5-7-17(8-6-16)24(27)19-15-25-20-14-22(29-3)21(28-2)13-18(20)23(19)26-9-11-30-12-10-26/h5-8,13-15H,4,9-12H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=227.482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.482 g/mol  logS: -5.35502  SlogP: 3.88197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139833  Sterimol/B1: 2.16  Sterimol/B2: 4.37961  Sterimol/B3: 6.56381
  Sterimol/B4: 6.79806  Sterimol/L: 17.354 
 
 Surface and Volume Properties
  Accessible surface: 655.279  Positive charged surface: 503.918  Negative charged surface: 148.236  Volume: 393.75
  Hydrophobic surface: 558.433  Hydrophilic surface: 96.846
 
 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.