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ENAMINE-ZINC03326279

 MMsINC code: MMs01373393
Type: Neutral
Formula: C23H21BrN2O4
SMILES:   Brc1ccc(OCCN2C(=O)C(NC2=O)(C)c2cc3c(cc(OC)cc3)cc2)cc1
InChI:   InChI=1/C23H21BrN2O4/c1-23(17-5-3-16-14-20(29-2)8-4-15(16)13-17)21(27)26(22(28)25-23)11-12-30-19-9-6-18(24)7-10-19/h3-10,13-14H,11-12H2,1-2H3,(H,25,28)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.0228 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 469.335 g/mol  logS: -6.99297  SlogP: 4.7684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0425624  Sterimol/B1: 2.08941  Sterimol/B2: 4.03811  Sterimol/B3: 4.76367
  Sterimol/B4: 6.29757  Sterimol/L: 23.0752 
 
 Surface and Volume Properties
  Accessible surface: 701.871  Positive charged surface: 377.54  Negative charged surface: 313.974  Volume: 398.25
  Hydrophobic surface: 602.396  Hydrophilic surface: 99.475
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.