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PUBCHEM-ZINC06200408

 MMsINC code: MMs03607833
Type: Neutral
Formula: C20H19BrN2O3
SMILES:   Brc1cc(OCCOC(=O)c2c(n(nc2C)-c2ccccc2)C)ccc1
InChI:   InChI=1/C20H19BrN2O3/c1-14-19(15(2)23(22-14)17-8-4-3-5-9-17)20(24)26-12-11-25-18-10-6-7-16(21)13-18/h3-10,13H,11-12H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.7678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.287 g/mol  logS: -5.48241  SlogP: 4.48744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125009  Sterimol/B1: 2.19647  Sterimol/B2: 3.37143  Sterimol/B3: 5.69772
  Sterimol/B4: 8.57312  Sterimol/L: 18.5429 
 
 Surface and Volume Properties
  Accessible surface: 679.775  Positive charged surface: 343.699  Negative charged surface: 336.076  Volume: 360.125
  Hydrophobic surface: 626.95  Hydrophilic surface: 52.825
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.