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CHEMBRIDGE-ZINC04777598

 MMsINC code: MMs00786598
Type: Neutral
Formula: C18H19BrN2O2
SMILES:   Brc1cc(CN2CCN(CC2)C(=O)c2ccccc2)c(O)cc1
InChI:   InChI=1/C18H19BrN2O2/c19-16-6-7-17(22)15(12-16)13-20-8-10-21(11-9-20)18(23)14-4-2-1-3-5-14/h1-7,12,22H,8-11,13H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.266 g/mol  logS: -3.96809  SlogP: 3.3791  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.096079  Sterimol/B1: 2.64294  Sterimol/B2: 4.08485  Sterimol/B3: 4.19002
  Sterimol/B4: 7.0489  Sterimol/L: 16.3955 
 
 Surface and Volume Properties
  Accessible surface: 584.761  Positive charged surface: 326.379  Negative charged surface: 258.382  Volume: 320.875
  Hydrophobic surface: 510.487  Hydrophilic surface: 74.274
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00786599
CHEMBRIDGE-ZINC04777598