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PUBCHEM-ZINC03758789

 MMsINC code: MMs03072693
Type: Neutral
Formula: C24H26N2O4
SMILES:   O(C)c1cc(ccc1OC)C(N1CCC(CC1)C(O)=O)c1cc2c(nc1)cccc2
InChI:   InChI=1/C24H26N2O4/c1-29-21-8-7-18(14-22(21)30-2)23(26-11-9-16(10-12-26)24(27)28)19-13-17-5-3-4-6-20(17)25-15-19/h3-8,13-16,23H,9-12H2,1-2H3,(H,27,28)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.415 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.482 g/mol  logS: -4.01823  SlogP: 4.2335  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.275665  Sterimol/B1: 2.16902  Sterimol/B2: 2.52681  Sterimol/B3: 7.31055
  Sterimol/B4: 12.4368  Sterimol/L: 15.1699 
 
 Surface and Volume Properties
  Accessible surface: 676.303  Positive charged surface: 489.568  Negative charged surface: 181.768  Volume: 391.375
  Hydrophobic surface: 550.986  Hydrophilic surface: 125.317
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.