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CHEMBRIDGE-ZINC00756660

 MMsINC code: MMs00643941
Type: Neutral
Formula: C14H19Br2NO
SMILES:   Brc1cc(Br)cc(CN(CC2CC2)CCC)c1O
InChI:   InChI=1/C14H19Br2NO/c1-2-5-17(8-10-3-4-10)9-11-6-12(15)7-13(16)14(11)18/h6-7,10,18H,2-5,8-9H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.5503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.12 g/mol  logS: -4.23285  SlogP: 4.8056  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155487  Sterimol/B1: 2.1416  Sterimol/B2: 3.56621  Sterimol/B3: 4.37719
  Sterimol/B4: 9.89132  Sterimol/L: 13.5718 
 
 Surface and Volume Properties
  Accessible surface: 548.438  Positive charged surface: 274.79  Negative charged surface: 273.648  Volume: 298
  Hydrophobic surface: 456.767  Hydrophilic surface: 91.671
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00643942
CHEMBRIDGE-ZINC00756660