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PUBCHEM-ZINC05851133

 MMsINC code: MMs03416801
Type: Neutral
Formula: C24H30N2O4
SMILES:   OC(=O)C(NC(=O)CCc1ccccc1)CCCCNC(=O)CCc1ccccc1
InChI:   InChI=1/C24H30N2O4/c27-22(16-14-19-9-3-1-4-10-19)25-18-8-7-13-21(24(29)30)26-23(28)17-15-20-11-5-2-6-12-20/h1-6,9-12,21H,7-8,13-18H2,(H,25,27)(H,26,28)(H,29,30)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.9816 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.514 g/mol  logS: -3.95941  SlogP: 3.10784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0248668  Sterimol/B1: 3.03648  Sterimol/B2: 3.98865  Sterimol/B3: 5.25111
  Sterimol/B4: 8.64554  Sterimol/L: 23.65 
 
 Surface and Volume Properties
  Accessible surface: 788.589  Positive charged surface: 502.553  Negative charged surface: 286.036  Volume: 416.875
  Hydrophobic surface: 618.673  Hydrophilic surface: 169.916
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs03416802
PUBCHEM-ZINC05851133