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CHEMBLOCK-ZINC02190726

 MMsINC code: MMs00530153
Type: Neutral
Formula: C18H27BrN2O
SMILES:   Brc1cc(cnc1)C(=O)NC1CCCCCCCCCCC1
InChI:   InChI=1/C18H27BrN2O/c19-16-12-15(13-20-14-16)18(22)21-17-10-8-6-4-2-1-3-5-7-9-11-17/h12-14,17H,1-11H2,(H,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.542 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.331 g/mol  logS: -5.92572  SlogP: 5.2472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.429798  Sterimol/B1: 4.43409  Sterimol/B2: 5.04491  Sterimol/B3: 5.04605
  Sterimol/B4: 5.21906  Sterimol/L: 13.9095 
 
 Surface and Volume Properties
  Accessible surface: 551.088  Positive charged surface: 333.021  Negative charged surface: 218.068  Volume: 338.375
  Hydrophobic surface: 507.566  Hydrophilic surface: 43.522
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.