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PUBCHEM-ZINC05139221

 MMsINC code: MMs03211210
Type: Neutral
Formula: C23H22N2O4
SMILES:   O1CC2=C(C=C3N(Cc4c3nc3c(cccc3)c4CCC)C2=O)C(O)(CC)C1=O
InChI:   InChI=1/C23H22N2O4/c1-3-7-13-14-8-5-6-9-18(14)24-20-15(13)11-25-19(20)10-17-16(21(25)26)12-29-22(27)23(17,28)4-2/h5-6,8-10,28H,3-4,7,11-12H2,1-2H3/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.439 g/mol  logS: -5.9219  SlogP: 3.14487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0333842  Sterimol/B1: 2.41336  Sterimol/B2: 2.99022  Sterimol/B3: 3.51924
  Sterimol/B4: 9.23377  Sterimol/L: 16.2838 
 
 Surface and Volume Properties
  Accessible surface: 623.512  Positive charged surface: 378.371  Negative charged surface: 240.803  Volume: 362.375
  Hydrophobic surface: 425.924  Hydrophilic surface: 197.588
 
 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.