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PUBCHEM-ZINC02773495

 MMsINC code: MMs02921854
Type: Neutral
Formula: C23H24BrN3O
SMILES:   Brc1cc2c(nc(cc2C(=O)N2CCN(CC2)C)-c2ccc(cc2)CC)cc1
InChI:   InChI=1/C23H24BrN3O/c1-3-16-4-6-17(7-5-16)22-15-20(19-14-18(24)8-9-21(19)25-22)23(28)27-12-10-26(2)11-13-27/h4-9,14-15H,3,10-13H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.369 g/mol  logS: -6.535  SlogP: 4.61427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0746354  Sterimol/B1: 3.40146  Sterimol/B2: 3.96235  Sterimol/B3: 4.43874
  Sterimol/B4: 9.03421  Sterimol/L: 16.6421 
 
 Surface and Volume Properties
  Accessible surface: 684.137  Positive charged surface: 415.647  Negative charged surface: 258.804  Volume: 394.25
  Hydrophobic surface: 613.062  Hydrophilic surface: 71.075
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02921855
PUBCHEM-ZINC02773495