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CHEMSTAR-ZINC03154717

 MMsINC code: MMs01084566
Type: Neutral
Formula: C24H30N2O4
SMILES:   O(CC(O)CN(Cc1ccccc1)C(C)(C)C)c1c2c([nH]cc2CC(O)=O)ccc1
InChI:   InChI=1/C24H30N2O4/c1-24(2,3)26(14-17-8-5-4-6-9-17)15-19(27)16-30-21-11-7-10-20-23(21)18(13-25-20)12-22(28)29/h4-11,13,19,25,27H,12,14-16H2,1-3H3,(H,28,29)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=170.565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.514 g/mol  logS: -4.20091  SlogP: 4.10177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0952787  Sterimol/B1: 2.92397  Sterimol/B2: 3.59726  Sterimol/B3: 5.917
  Sterimol/B4: 7.13014  Sterimol/L: 18.4038 
 
 Surface and Volume Properties
  Accessible surface: 687.015  Positive charged surface: 430.48  Negative charged surface: 252.655  Volume: 404
  Hydrophobic surface: 477.289  Hydrophilic surface: 209.726
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.