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ENAMINE-ZINC03405934

 MMsINC code: MMs01422755
Type: Tautomer
Formula: C21H22BrNO3
SMILES:   Brc1cc2c(cc1)c(CN(Cc1cc(OC)c(OC)cc1)C)c(O)cc2
InChI:   InChI=1/C21H22BrNO3/c1-23(12-14-4-9-20(25-2)21(10-14)26-3)13-18-17-7-6-16(22)11-15(17)5-8-19(18)24/h4-11,24H,12-13H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.824 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.315 g/mol  logS: -5.73131  SlogP: 5.4899  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102226  Sterimol/B1: 2.97606  Sterimol/B2: 3.63791  Sterimol/B3: 3.93221
  Sterimol/B4: 8.6147  Sterimol/L: 16.0103 
 
 Surface and Volume Properties
  Accessible surface: 631.865  Positive charged surface: 392.138  Negative charged surface: 229.929  Volume: 365.125
  Hydrophobic surface: 573.336  Hydrophilic surface: 58.529
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs01422754
ENAMINE-ZINC03405934