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PUBCHEM-ZINC02868134

 MMsINC code: MMs02947339
Type: Ionized
Formula: C24H27BrN3O2+
SMILES:   Brc1cc2c(nc(cc2C(=O)NCCC[NH+]2CCOCC2)-c2ccc(cc2)C)cc1
InChI:   InChI=1/C24H26BrN3O2/c1-17-3-5-18(6-4-17)23-16-21(20-15-19(25)7-8-22(20)27-23)24(29)26-9-2-10-28-11-13-30-14-12-28/h3-8,15-16H,2,9-14H2,1H3,(H,26,29)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.3116 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 469.403 g/mol  logS: -6.44579  SlogP: 3.00772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0670001  Sterimol/B1: 2.26862  Sterimol/B2: 4.24823  Sterimol/B3: 4.62965
  Sterimol/B4: 14.0842  Sterimol/L: 17.8889 
 
 Surface and Volume Properties
  Accessible surface: 757.544  Positive charged surface: 475.395  Negative charged surface: 273.204  Volume: 425.125
  Hydrophobic surface: 665.271  Hydrophilic surface: 92.273
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02947338
PUBCHEM-ZINC02868134