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PUBCHEM-ZINC01999804

 MMsINC code: MMs02842178
Type: Neutral
Formula: C18H22BrNO
SMILES:   Brc1ccc(cc1)C(OCCN(C)C)c1ccc(cc1)C
InChI:   InChI=1/C18H22BrNO/c1-14-4-6-15(7-5-14)18(21-13-12-20(2)3)16-8-10-17(19)11-9-16/h4-11,18H,12-13H2,1-3H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.0597 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.284 g/mol  logS: -4.73118  SlogP: 4.52062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.193908  Sterimol/B1: 2.45438  Sterimol/B2: 3.46894  Sterimol/B3: 4.37389
  Sterimol/B4: 11.7859  Sterimol/L: 13.4221 
 
 Surface and Volume Properties
  Accessible surface: 603.943  Positive charged surface: 376.742  Negative charged surface: 227.201  Volume: 325.5
  Hydrophobic surface: 603.005  Hydrophilic surface: 0.93799999999999
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02842179
PUBCHEM-ZINC01999804