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PUBCHEM-ZINC06226956

 MMsINC code: MMs03621996
Type: Neutral
Formula: C22H22N2O5
SMILES:   Oc1ccc(cc1)C1C2C(CC3C4C(CC=C13)C(=O)N(C)C4=O)C(=O)N(C)C2=O
InChI:   InChI=1/C22H22N2O5/c1-23-19(26)13-8-7-12-14(17(13)21(23)28)9-15-18(22(29)24(2)20(15)27)16(12)10-3-5-11(25)6-4-10/h3-7,13-18,25H,8-9H2,1-2H3/t13-,14-,15+,16+,17+,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.1108 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.427 g/mol  logS: -1.81716  SlogP: 1.2878  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184109  Sterimol/B1: 2.70661  Sterimol/B2: 5.5068  Sterimol/B3: 6.0454
  Sterimol/B4: 6.34252  Sterimol/L: 14.6955 
 
 Surface and Volume Properties
  Accessible surface: 594.428  Positive charged surface: 395.356  Negative charged surface: 199.072  Volume: 352.875
  Hydrophobic surface: 393.311  Hydrophilic surface: 201.117
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.