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CHEMBRIDGE-ZINC04842831

MMsINC code: MMs00800210

Type: Neutral
Formula: C23H18N2O5
SMILES:   O1c2cc(ccc2OC1)CN1c2c(cccc2)C(O)(CC(=O)c2ncccc2)C1=O
InChI:   InChI=1/C23H18N2O5/c26-19(17-6-3-4-10-24-17)12-23(28)16-5-1-2-7-18(16)25(22(23)27)13-15-8-9-20-21(11-15)30-14-29-20/h1-11,28H,12-14H2/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=111.758 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.406 g/mol  logS: -3.99979  SlogP: 3.3956  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0552871  Sterimol/B1: 2.47993  Sterimol/B2: 3.24757  Sterimol/B3: 4.53637
  Sterimol/B4: 9.33859  Sterimol/L: 19.0613 
 
 Surface and Volume Properties
  Accessible surface: 640.046  Positive charged surface: 398.379  Negative charged surface: 241.667  Volume: 364.5
  Hydrophobic surface: 497.063  Hydrophilic surface: 142.983
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.