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PUBCHEM-ZINC06247743

 MMsINC code: MMs03637419
Type: Neutral
Formula: C18H19BrClN3O
SMILES:   Brc1cc(Cl)cc2c1[nH]c(-c1cccnc1OC)c2CCCCN
InChI:   InChI=1/C18H19BrClN3O/c1-24-18-13(6-4-8-22-18)16-12(5-2-3-7-21)14-9-11(20)10-15(19)17(14)23-16/h4,6,8-10,23H,2-3,5,7,21H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.0972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.727 g/mol  logS: -5.12807  SlogP: 4.93577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.274363  Sterimol/B1: 2.43533  Sterimol/B2: 2.96858  Sterimol/B3: 7.31996
  Sterimol/B4: 8.70344  Sterimol/L: 13.9846 
 
 Surface and Volume Properties
  Accessible surface: 633.367  Positive charged surface: 382.599  Negative charged surface: 246.89  Volume: 345.125
  Hydrophobic surface: 541.505  Hydrophilic surface: 91.862
 
 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


MMs03637420
PUBCHEM-ZINC06247743