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ANALYTICONDISCOVERY-ZINC03841300

 MMsINC code: MMs00028091
Type: Neutral
Formula: C19H22BrN3O3
SMILES:   Brc1cc2c(NC(=O)C3N(CCC(NC(=O)C4CCCC4)C3)C2=O)cc1
InChI:   InChI=1/C19H22BrN3O3/c20-12-5-6-15-14(9-12)19(26)23-8-7-13(10-16(23)18(25)22-15)21-17(24)11-3-1-2-4-11/h5-6,9,11,13,16H,1-4,7-8,10H2,(H,21,24)(H,22,25)/t13-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.0376 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.307 g/mol  logS: -4.93059  SlogP: 2.6808  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0528882  Sterimol/B1: 2.90446  Sterimol/B2: 3.75096  Sterimol/B3: 4.44668
  Sterimol/B4: 4.66  Sterimol/L: 19.229 
 
 Surface and Volume Properties
  Accessible surface: 621.448  Positive charged surface: 371.956  Negative charged surface: 249.491  Volume: 351
  Hydrophobic surface: 499.439  Hydrophilic surface: 122.009
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.