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ENAMINE-ZINC04949162

MMsINC code: MMs01569368

Type: Neutral
Formula: C22H18N2O4
SMILES:   O1c2cc(ccc2OC1)\C=C/1\c2nc3c(cccc3)c(c2CN(C\1)C)C(O)=O
InChI:   InChI=1/C22H18N2O4/c1-24-10-14(8-13-6-7-18-19(9-13)28-12-27-18)21-16(11-24)20(22(25)26)15-4-2-3-5-17(15)23-21/h2-9H,10-12H2,1H3,(H,25,26)/b14-8-

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=109.355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.396 g/mol  logS: -4.328  SlogP: 3.9141  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113801  Sterimol/B1: 3.22469  Sterimol/B2: 3.31121  Sterimol/B3: 4.14174
  Sterimol/B4: 8.68339  Sterimol/L: 13.5306 
 
 Surface and Volume Properties
  Accessible surface: 576.488  Positive charged surface: 377.399  Negative charged surface: 193.995  Volume: 343.75
  Hydrophobic surface: 424.693  Hydrophilic surface: 151.795
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.