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PUBCHEM-ZINC03739626

 MMsINC code: MMs03065903
Type: Neutral
Formula: C20H23BrN2O
SMILES:   Brc1cc(-c2[nH]c3c(cc(cc3)C)c2CCCCN)c(OC)cc1
InChI:   InChI=1/C20H23BrN2O/c1-13-6-8-18-16(11-13)15(5-3-4-10-22)20(23-18)17-12-14(21)7-9-19(17)24-2/h6-9,11-12,23H,3-5,10,22H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.3794 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.321 g/mol  logS: -5.81458  SlogP: 5.19579  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.223783  Sterimol/B1: 4.65811  Sterimol/B2: 5.12467  Sterimol/B3: 6.46341
  Sterimol/B4: 7.09375  Sterimol/L: 14.6901 
 
 Surface and Volume Properties
  Accessible surface: 643.164  Positive charged surface: 403.556  Negative charged surface: 234.855  Volume: 353.375
  Hydrophobic surface: 550.788  Hydrophilic surface: 92.376
 
 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


MMs03065904
PUBCHEM-ZINC03739626