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PUBCHEM-ZINC01289382

 MMsINC code: MMs02794960
Type: Neutral
Formula: C24H28N2O4
SMILES:   O=C1N(CC(C1)C(OCC(=O)Nc1ccc(cc1)C)=O)c1c(cccc1CC)CC
InChI:   InChI=1/C24H28N2O4/c1-4-17-7-6-8-18(5-2)23(17)26-14-19(13-22(26)28)24(29)30-15-21(27)25-20-11-9-16(3)10-12-20/h6-12,19H,4-5,13-15H2,1-3H3,(H,25,27)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.498 g/mol  logS: -5.49812  SlogP: 3.65456  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0482021  Sterimol/B1: 2.45889  Sterimol/B2: 3.34637  Sterimol/B3: 4.90776
  Sterimol/B4: 8.62824  Sterimol/L: 22.0361 
 
 Surface and Volume Properties
  Accessible surface: 719.964  Positive charged surface: 446.821  Negative charged surface: 273.143  Volume: 405.375
  Hydrophobic surface: 571.923  Hydrophilic surface: 148.041
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.