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ENAMINE-ZINC03456202

 MMsINC code: MMs01454136
Type: Neutral
Formula: C20H21BrN2O4
SMILES:   Brc1ccc(NC(=O)COc2ccccc2C(=O)NCC2OCCC2)cc1
InChI:   InChI=1/C20H21BrN2O4/c21-14-7-9-15(10-8-14)23-19(24)13-27-18-6-2-1-5-17(18)20(25)22-12-16-4-3-11-26-16/h1-2,5-10,16H,3-4,11-13H2,(H,22,25)(H,23,24)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.302 g/mol  logS: -5.36323  SlogP: 3.3754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.018297  Sterimol/B1: 2.79252  Sterimol/B2: 3.1497  Sterimol/B3: 3.28611
  Sterimol/B4: 10.9504  Sterimol/L: 19.3723 
 
 Surface and Volume Properties
  Accessible surface: 700.3  Positive charged surface: 414.997  Negative charged surface: 285.303  Volume: 371.125
  Hydrophobic surface: 610.489  Hydrophilic surface: 89.811
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.