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ASINEX-ZINC04724055

 MMsINC code: MMs00365851
Type: Neutral
Formula: C18H19BrN2O2
SMILES:   Brc1ccc(NC(=O)c2ccc(cc2)CN2CCOCC2)cc1
InChI:   InChI=1/C18H19BrN2O2/c19-16-5-7-17(8-6-16)20-18(22)15-3-1-14(2-4-15)13-21-9-11-23-12-10-21/h1-8H,9-13H2,(H,20,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.2372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.266 g/mol  logS: -4.60819  SlogP: 3.8  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0403463  Sterimol/B1: 2.23862  Sterimol/B2: 3.27655  Sterimol/B3: 3.66716
  Sterimol/B4: 6.47309  Sterimol/L: 19.8687 
 
 Surface and Volume Properties
  Accessible surface: 593.785  Positive charged surface: 350.304  Negative charged surface: 243.481  Volume: 325.125
  Hydrophobic surface: 538.755  Hydrophilic surface: 55.03
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00365852
ASINEX-ZINC04724055