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CHEMDIV-ZINC01079959

 MMsINC code: MMs00862340
Type: Neutral
Formula: C21H21BrN2O4
SMILES:   Brc1ccc(nc1)NC=1CC(C(C(OCC)=O)C(=O)C=1)c1cc(OC)ccc1
InChI:   InChI=1/C21H21BrN2O4/c1-3-28-21(26)20-17(13-5-4-6-16(9-13)27-2)10-15(11-18(20)25)24-19-8-7-14(22)12-23-19/h4-9,11-12,17,20H,3,10H2,1-2H3,(H,23,24)/t17-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 445.313 g/mol  logS: -4.5045  SlogP: 4.0844  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0997962  Sterimol/B1: 2.27467  Sterimol/B2: 3.22674  Sterimol/B3: 4.84066
  Sterimol/B4: 10.6236  Sterimol/L: 16.5946 
 
 Surface and Volume Properties
  Accessible surface: 676.922  Positive charged surface: 400.54  Negative charged surface: 276.382  Volume: 376.875
  Hydrophobic surface: 547.48  Hydrophilic surface: 129.442
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.