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CHEMBRIDGE-ZINC02872239

 MMsINC code: MMs00730450
Type: Ionized
Formula: C18H22BrFNO2+
SMILES:   Brc1cc(cc(OC)c1OCC)C[NH2+]CCc1ccccc1F
InChI:   InChI=1/C18H21BrFNO2/c1-3-23-18-15(19)10-13(11-17(18)22-2)12-21-9-8-14-6-4-5-7-16(14)20/h4-7,10-11,21H,3,8-9,12H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.2248 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.281 g/mol  logS: -4.7437  SlogP: 3.56797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0251062  Sterimol/B1: 2.57583  Sterimol/B2: 3.72915  Sterimol/B3: 4.76578
  Sterimol/B4: 6.11352  Sterimol/L: 19.9592 
 
 Surface and Volume Properties
  Accessible surface: 637.549  Positive charged surface: 401.857  Negative charged surface: 235.692  Volume: 340.25
  Hydrophobic surface: 574.037  Hydrophilic surface: 63.512
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00730449
CHEMBRIDGE-ZINC02872239