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PUBCHEM-ZINC01289185

 MMsINC code: MMs02794919
Type: Neutral
Formula: C24H30N2O5
SMILES:   O=C1N(C2CCCCC2)C(=O)c2c1cc(cc2)C(OCC(=O)NC1CCC(CC1)C)=O
InChI:   InChI=1/C24H30N2O5/c1-15-7-10-17(11-8-15)25-21(27)14-31-24(30)16-9-12-19-20(13-16)23(29)26(22(19)28)18-5-3-2-4-6-18/h9,12-13,15,17-18H,2-8,10-11,14H2,1H3,(H,25,27)/t15-,17+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.5814 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.513 g/mol  logS: -5.94653  SlogP: 3.467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.027736  Sterimol/B1: 2.40338  Sterimol/B2: 3.01016  Sterimol/B3: 4.76586
  Sterimol/B4: 5.72505  Sterimol/L: 23.5605 
 
 Surface and Volume Properties
  Accessible surface: 730.942  Positive charged surface: 502.77  Negative charged surface: 228.172  Volume: 409.875
  Hydrophobic surface: 567.095  Hydrophilic surface: 163.847
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.