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PUBCHEM-ZINC03740619

 MMsINC code: MMs03066412
Type: Neutral
Formula: C22H27BrN2O
SMILES:   Brc1cc(-c2[nH]c3c(cccc3C(C)C)c2CCCCN)c(OC)cc1
InChI:   InChI=1/C22H27BrN2O/c1-14(2)16-8-6-9-18-17(7-4-5-12-24)22(25-21(16)18)19-13-15(23)10-11-20(19)26-3/h6,8-11,13-14,25H,4-5,7,12,24H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.8682 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.375 g/mol  logS: -6.53157  SlogP: 6.01077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.186709  Sterimol/B1: 4.55345  Sterimol/B2: 4.99493  Sterimol/B3: 6.48698
  Sterimol/B4: 6.87015  Sterimol/L: 15.2654 
 
 Surface and Volume Properties
  Accessible surface: 686.9  Positive charged surface: 445.83  Negative charged surface: 236.594  Volume: 389.25
  Hydrophobic surface: 563.301  Hydrophilic surface: 123.599
 
 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


MMs03066413
PUBCHEM-ZINC03740619