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ANALYTICONDISCOVERY-ZINC03841290

 MMsINC code: MMs00028083
Type: Neutral
Formula: C19H24BrN3O3
SMILES:   Brc1cc2c(NC(=O)C3N(CCC(NC(=O)C(CC)CC)C3)C2=O)cc1
InChI:   InChI=1/C19H24BrN3O3/c1-3-11(4-2)17(24)21-13-7-8-23-16(10-13)18(25)22-15-6-5-12(20)9-14(15)19(23)26/h5-6,9,11,13,16H,3-4,7-8,10H2,1-2H3,(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)=82.6369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.323 g/mol  logS: -5.03263  SlogP: 2.9268  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0437382  Sterimol/B1: 3.43194  Sterimol/B2: 3.59526  Sterimol/B3: 3.87485
  Sterimol/B4: 5.1917  Sterimol/L: 19.5834 
 
 Surface and Volume Properties
  Accessible surface: 627.343  Positive charged surface: 358.225  Negative charged surface: 269.117  Volume: 358.5
  Hydrophobic surface: 471.004  Hydrophilic surface: 156.339
 
 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.