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CHEMBLOCK-ZINC03623303

 MMsINC code: MMs00538454
Type: Neutral
Formula: C20H21BrN2O3
SMILES:   Brc1ccc(cc1)C(=O)Nc1ccccc1C(=O)N1CC(OC(C1)C)C
InChI:   InChI=1/C20H21BrN2O3/c1-13-11-23(12-14(2)26-13)20(25)17-5-3-4-6-18(17)22-19(24)15-7-9-16(21)10-8-15/h3-10,13-14H,11-12H2,1-2H3,(H,22,24)/t13-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.303 g/mol  logS: -5.4313  SlogP: 3.9508  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0846421  Sterimol/B1: 2.33593  Sterimol/B2: 3.29007  Sterimol/B3: 4.39802
  Sterimol/B4: 9.41666  Sterimol/L: 16.359 
 
 Surface and Volume Properties
  Accessible surface: 617.252  Positive charged surface: 326.025  Negative charged surface: 291.228  Volume: 359
  Hydrophobic surface: 518.603  Hydrophilic surface: 98.649
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.