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ENAMINE-ZINC03317876

 MMsINC code: MMs01368197
Type: Neutral
Formula: C18H19BrN2O3
SMILES:   Brc1cc(cnc1)C(OCC(=O)Nc1ccc(cc1)CCCC)=O
InChI:   InChI=1/C18H19BrN2O3/c1-2-3-4-13-5-7-16(8-6-13)21-17(22)12-24-18(23)14-9-15(19)11-20-10-14/h5-11H,2-4,12H2,1H3,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.2957 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.265 g/mol  logS: -5.61487  SlogP: 3.98217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0211396  Sterimol/B1: 2.32007  Sterimol/B2: 3.50011  Sterimol/B3: 4.51549
  Sterimol/B4: 5.26014  Sterimol/L: 22.8599 
 
 Surface and Volume Properties
  Accessible surface: 658.206  Positive charged surface: 392.434  Negative charged surface: 265.772  Volume: 337.125
  Hydrophobic surface: 531.714  Hydrophilic surface: 126.492
 
 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: no related molecules available.