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PUBCHEM-ZINC01289541

 MMsINC code: MMs02795002
Type: Neutral
Formula: C24H28N2O4
SMILES:   O=C1N(CC(C1)C(OC(C(=O)Nc1ccc(cc1C)C)C)=O)c1ccccc1CC
InChI:   InChI=1/C24H28N2O4/c1-5-18-8-6-7-9-21(18)26-14-19(13-22(26)27)24(29)30-17(4)23(28)25-20-11-10-15(2)12-16(20)3/h6-12,17,19H,5,13-14H2,1-4H3,(H,25,28)/t17-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.893 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.498 g/mol  logS: -5.31011  SlogP: 3.78911  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0519532  Sterimol/B1: 2.64949  Sterimol/B2: 2.70961  Sterimol/B3: 5.57864
  Sterimol/B4: 7.46039  Sterimol/L: 21.4166 
 
 Surface and Volume Properties
  Accessible surface: 726.579  Positive charged surface: 443.767  Negative charged surface: 282.811  Volume: 405
  Hydrophobic surface: 599.578  Hydrophilic surface: 127.001
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.