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PUBCHEM-ZINC06906138

 MMsINC code: MMs03896653
Type: Neutral
Formula: C16H24BrN3O3
SMILES:   Brc1ccc(OCCN(CC(=O)NC(=O)NC(C)(C)C)C)cc1
InChI:   InChI=1/C16H24BrN3O3/c1-16(2,3)19-15(22)18-14(21)11-20(4)9-10-23-13-7-5-12(17)6-8-13/h5-8H,9-11H2,1-4H3,(H2,18,19,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.4844 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.29 g/mol  logS: -3.80627  SlogP: 2.384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0447028  Sterimol/B1: 1.969  Sterimol/B2: 4.64974  Sterimol/B3: 4.89283
  Sterimol/B4: 5.03591  Sterimol/L: 20.253 
 
 Surface and Volume Properties
  Accessible surface: 640.737  Positive charged surface: 400.677  Negative charged surface: 240.06  Volume: 338.25
  Hydrophobic surface: 505.084  Hydrophilic surface: 135.653
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03896654
PUBCHEM-ZINC06906138