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PUBCHEM-ZINC00643576

 MMsINC code: MMs02719158
Type: Neutral
Formula: C23H24N2O4
SMILES:   O1CC(N(C(=O)CC(C)c2c3c(n(c2)COC)cccc3)C1=O)c1ccccc1
InChI:   InChI=1/C23H24N2O4/c1-16(19-13-24(15-28-2)20-11-7-6-10-18(19)20)12-22(26)25-21(14-29-23(25)27)17-8-4-3-5-9-17/h3-11,13,16,21H,12,14-15H2,1-2H3/t16-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.455 g/mol  logS: -4.29655  SlogP: 4.8208  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114674  Sterimol/B1: 2.62503  Sterimol/B2: 5.91224  Sterimol/B3: 6.64961
  Sterimol/B4: 6.87942  Sterimol/L: 16.4274 
 
 Surface and Volume Properties
  Accessible surface: 667.812  Positive charged surface: 441.75  Negative charged surface: 222.143  Volume: 381
  Hydrophobic surface: 559.968  Hydrophilic surface: 107.844
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.