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PUBCHEM-ZINC06762374

 MMsINC code: MMs03855751
Type: Neutral
Formula: C24H22N2O5
SMILES:   O=C1N(C(CC(C)C)C(OCC(=O)c2c3c([nH]c2)cccc3)=O)C(=O)c2c1cccc2
InChI:   InChI=1/C24H22N2O5/c1-14(2)11-20(26-22(28)16-8-3-4-9-17(16)23(26)29)24(30)31-13-21(27)18-12-25-19-10-6-5-7-15(18)19/h3-10,12,14,20,25H,11,13H2,1-2H3/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.7164 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.449 g/mol  logS: -6.29147  SlogP: 3.6047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0455081  Sterimol/B1: 2.19731  Sterimol/B2: 2.42246  Sterimol/B3: 5.66932
  Sterimol/B4: 8.60757  Sterimol/L: 20.393 
 
 Surface and Volume Properties
  Accessible surface: 695.683  Positive charged surface: 385.697  Negative charged surface: 304.852  Volume: 389.125
  Hydrophobic surface: 497.994  Hydrophilic surface: 197.689
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.