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PUBCHEM-ZINC02867596

 MMsINC code: MMs02947124
Type: Neutral
Formula: C22H22BrN3O
SMILES:   Brc1cc(ccc1)-c1nc2c(cccc2)c(c1)C(=O)NC1CCN(CC1)C
InChI:   InChI=1/C22H22BrN3O/c1-26-11-9-17(10-12-26)24-22(27)19-14-21(15-5-4-6-16(23)13-15)25-20-8-3-2-7-18(19)20/h2-8,13-14,17H,9-12H2,1H3,(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.8248 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.342 g/mol  logS: -6.05539  SlogP: 4.4883  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0338747  Sterimol/B1: 3.17509  Sterimol/B2: 3.92184  Sterimol/B3: 6.82581
  Sterimol/B4: 7.98236  Sterimol/L: 16.9522 
 
 Surface and Volume Properties
  Accessible surface: 665.713  Positive charged surface: 388.819  Negative charged surface: 266.812  Volume: 377.125
  Hydrophobic surface: 618.144  Hydrophilic surface: 47.569
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02947125
PUBCHEM-ZINC02867596