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CHEMBRIDGE-ZINC02823124

 MMsINC code: MMs00719718
Type: Neutral
Formula: C19H24BrNO
SMILES:   Brc1cc(ccc1OCCCCN(Cc1ccccc1)C)C
InChI:   InChI=1/C19H24BrNO/c1-16-10-11-19(18(20)14-16)22-13-7-6-12-21(2)15-17-8-4-3-5-9-17/h3-5,8-11,14H,6-7,12-13,15H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.1955 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.311 g/mol  logS: -5.0689  SlogP: 5.31492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0378396  Sterimol/B1: 2.59581  Sterimol/B2: 3.67778  Sterimol/B3: 4.01374
  Sterimol/B4: 6.74883  Sterimol/L: 20.1747 
 
 Surface and Volume Properties
  Accessible surface: 642.356  Positive charged surface: 394.346  Negative charged surface: 248.01  Volume: 340.125
  Hydrophobic surface: 633.992  Hydrophilic surface: 8.364
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00719719
CHEMBRIDGE-ZINC02823124