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PUBCHEM-ZINC02867544

 MMsINC code: MMs02947092
Type: Neutral
Formula: C22H22BrN3O
SMILES:   Brc1cc(ccc1)-c1nc2c(cc(cc2)C)c(c1)C(=O)N1CCN(CC1)C
InChI:   InChI=1/C22H22BrN3O/c1-15-6-7-20-18(12-15)19(22(27)26-10-8-25(2)9-11-26)14-21(24-20)16-4-3-5-17(23)13-16/h3-7,12-14H,8-11H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.342 g/mol  logS: -6.01978  SlogP: 4.36032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108639  Sterimol/B1: 2.49252  Sterimol/B2: 3.70858  Sterimol/B3: 4.12178
  Sterimol/B4: 11.9265  Sterimol/L: 14.8846 
 
 Surface and Volume Properties
  Accessible surface: 649.873  Positive charged surface: 385.409  Negative charged surface: 256.08  Volume: 376
  Hydrophobic surface: 603.009  Hydrophilic surface: 46.864
 
 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


MMs02947093
PUBCHEM-ZINC02867544