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CHEMBRIDGE-ZINC02738476

 MMsINC code: MMs00714480
Type: Neutral
Formula: C18H19BrN2O
SMILES:   Brc1cc(ccc1OC)CNCCc1c2c([nH]c1)cccc2
InChI:   InChI=1/C18H19BrN2O/c1-22-18-7-6-13(10-16(18)19)11-20-9-8-14-12-21-17-5-3-2-4-15(14)17/h2-7,10,12,20-21H,8-9,11H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.267 g/mol  logS: -4.38542  SlogP: 4.53767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0261066  Sterimol/B1: 2.51938  Sterimol/B2: 3.71823  Sterimol/B3: 3.77126
  Sterimol/B4: 6.39788  Sterimol/L: 18.712 
 
 Surface and Volume Properties
  Accessible surface: 607.481  Positive charged surface: 363.284  Negative charged surface: 239.354  Volume: 318.75
  Hydrophobic surface: 537.737  Hydrophilic surface: 69.744
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00714481
CHEMBRIDGE-ZINC02738476