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IBS-ZINC05452162

 MMsINC code: MMs01948910
Type: Neutral
Formula: C16H20BrN3O2
SMILES:   Brc1cc2cc([nH]c2cc1)C(=O)NCCCN1CCOCC1
InChI:   InChI=1/C16H20BrN3O2/c17-13-2-3-14-12(10-13)11-15(19-14)16(21)18-4-1-5-20-6-8-22-9-7-20/h2-3,10-11,19H,1,4-9H2,(H,18,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.4853 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.259 g/mol  logS: -3.45536  SlogP: 2.3825  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0196304  Sterimol/B1: 2.51754  Sterimol/B2: 2.86134  Sterimol/B3: 3.51586
  Sterimol/B4: 6.24155  Sterimol/L: 20.5064 
 
 Surface and Volume Properties
  Accessible surface: 601.489  Positive charged surface: 374.689  Negative charged surface: 220.989  Volume: 312
  Hydrophobic surface: 516.84  Hydrophilic surface: 84.649
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs01948911
IBS-ZINC05452162