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PUBCHEM-ZINC03741424

 MMsINC code: MMs03066908
Type: Neutral
Formula: C20H23BrN2O
SMILES:   Brc1c2[nH]c(-c3cccc(C)c3OC)c(c2ccc1)CCCCN
InChI:   InChI=1/C20H23BrN2O/c1-13-7-5-10-16(20(13)24-2)18-14(8-3-4-12-22)15-9-6-11-17(21)19(15)23-18/h5-7,9-11,23H,3-4,8,12,22H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.2818 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.321 g/mol  logS: -5.50113  SlogP: 5.19579  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.188058  Sterimol/B1: 3.73871  Sterimol/B2: 4.63942  Sterimol/B3: 5.39943
  Sterimol/B4: 8.64342  Sterimol/L: 13.2046 
 
 Surface and Volume Properties
  Accessible surface: 619.886  Positive charged surface: 383.5  Negative charged surface: 232.998  Volume: 354.375
  Hydrophobic surface: 533.476  Hydrophilic surface: 86.41
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03066909
PUBCHEM-ZINC03741424