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CHEMBRIDGE-ZINC04279521

 MMsINC code: MMs00767403
Type: Neutral
Formula: C17H20BrNO2
SMILES:   Brc1ccc(OCC(O)CNC(C)c2ccccc2)cc1
InChI:   InChI=1/C17H20BrNO2/c1-13(14-5-3-2-4-6-14)19-11-16(20)12-21-17-9-7-15(18)8-10-17/h2-10,13,16,19-20H,11-12H2,1H3/t13-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.6269 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.256 g/mol  logS: -4.18516  SlogP: 3.6351  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0509308  Sterimol/B1: 2.22733  Sterimol/B2: 2.25105  Sterimol/B3: 5.22315
  Sterimol/B4: 5.68158  Sterimol/L: 19.7592 
 
 Surface and Volume Properties
  Accessible surface: 598.539  Positive charged surface: 314.94  Negative charged surface: 283.6  Volume: 313.75
  Hydrophobic surface: 526.817  Hydrophilic surface: 71.722
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00767404
CHEMBRIDGE-ZINC04279521