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ASINEX-ZINC05007140

 MMsINC code: MMs00434496
Type: Ionized
Formula: C17H26BrN2O2+
SMILES:   Brc1cc(C[NH+]2CCN(CC2)C(=O)CC(C)C)c(OC)cc1
InChI:   InChI=1/C17H25BrN2O2/c1-13(2)10-17(21)20-8-6-19(7-9-20)12-14-11-15(18)4-5-16(14)22-3/h4-5,11,13H,6-10,12H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.956 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.311 g/mol  logS: -3.8277  SlogP: 1.9973  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0785393  Sterimol/B1: 2.99644  Sterimol/B2: 3.88215  Sterimol/B3: 4.40725
  Sterimol/B4: 6.55436  Sterimol/L: 16.9481 
 
 Surface and Volume Properties
  Accessible surface: 615.507  Positive charged surface: 424.526  Negative charged surface: 190.982  Volume: 339.375
  Hydrophobic surface: 531.453  Hydrophilic surface: 84.054
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00434495
ASINEX-ZINC05007140