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IBS-ZINC04614584

 MMsINC code: MMs01887366
Type: Neutral
Formula: C21H27BrN2O
SMILES:   Brc1cc(CN2CCC(N(Cc3ccccc3)C)CC2)c(OC)cc1
InChI:   InChI=1/C21H27BrN2O/c1-23(15-17-6-4-3-5-7-17)20-10-12-24(13-11-20)16-18-14-19(22)8-9-21(18)25-2/h3-9,14,20H,10-13,15-16H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.9625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.364 g/mol  logS: -4.61527  SlogP: 5.0869  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127227  Sterimol/B1: 2.74108  Sterimol/B2: 4.66759  Sterimol/B3: 6.58087
  Sterimol/B4: 6.92351  Sterimol/L: 16.705 
 
 Surface and Volume Properties
  Accessible surface: 655.476  Positive charged surface: 433.427  Negative charged surface: 222.05  Volume: 375.25
  Hydrophobic surface: 641.306  Hydrophilic surface: 14.17
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs01887367
IBS-ZINC04614584