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PUBCHEM-ZINC06248021

 MMsINC code: MMs03637676
Type: Neutral
Formula: C18H19BrClN3O
SMILES:   Brc1cc(Cl)c2[nH]c(-c3ccc(OC)nc3)c(c2c1)CCCCN
InChI:   InChI=1/C18H19BrClN3O/c1-24-16-6-5-11(10-22-16)17-13(4-2-3-7-21)14-8-12(19)9-15(20)18(14)23-17/h5-6,8-10,23H,2-4,7,21H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.3866 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: 0.0981046  Sterimol/B1: 2.47585  Sterimol/B2: 4.53232  Sterimol/B3: 5.34243
  Sterimol/B4: 9.01507  Sterimol/L: 17.3292 
 
 Surface and Volume Properties
  Accessible surface: 638.459  Positive charged surface: 374.896  Negative charged surface: 258.583  Volume: 346.125
  Hydrophobic surface: 529.931  Hydrophilic surface: 108.528
 
 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


MMs03637677
PUBCHEM-ZINC06248021