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CHEMBRIDGE-ZINC04954332

 MMsINC code: MMs00814567
Type: Neutral
Formula: C16H17BrN2O3
SMILES:   Brc1oc(cc1)C(=O)Nc1ccc(cc1)CN1CCOCC1
InChI:   InChI=1/C16H17BrN2O3/c17-15-6-5-14(22-15)16(20)18-13-3-1-12(2-4-13)11-19-7-9-21-10-8-19/h1-6H,7-11H2,(H,18,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.5065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.227 g/mol  logS: -4.67102  SlogP: 3.393  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0493824  Sterimol/B1: 2.34553  Sterimol/B2: 3.59386  Sterimol/B3: 3.63875
  Sterimol/B4: 6.18787  Sterimol/L: 18.3168 
 
 Surface and Volume Properties
  Accessible surface: 582.446  Positive charged surface: 343.087  Negative charged surface: 239.359  Volume: 303
  Hydrophobic surface: 510.298  Hydrophilic surface: 72.148
 
 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


MMs00814568
CHEMBRIDGE-ZINC04954332