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PUBCHEM-ZINC03741382

 MMsINC code: MMs03066876
Type: Neutral
Formula: C19H21BrN2O
SMILES:   Brc1c2[nH]c(-c3ccc(OC)cc3)c(c2ccc1)CCCCN
InChI:   InChI=1/C19H21BrN2O/c1-23-14-10-8-13(9-11-14)18-15(5-2-3-12-21)16-6-4-7-17(20)19(16)22-18/h4,6-11,22H,2-3,5,12,21H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.294 g/mol  logS: -5.34066  SlogP: 4.88737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104359  Sterimol/B1: 2.68671  Sterimol/B2: 4.49339  Sterimol/B3: 5.10932
  Sterimol/B4: 8.83994  Sterimol/L: 15.9141 
 
 Surface and Volume Properties
  Accessible surface: 613.279  Positive charged surface: 379.026  Negative charged surface: 229.352  Volume: 336.625
  Hydrophobic surface: 521.095  Hydrophilic surface: 92.184
 
 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


MMs03066877
PUBCHEM-ZINC03741382