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ASINEX-ZINC05006152

 MMsINC code: MMs00433954
Type: Neutral
Formula: C19H22BrN3O
SMILES:   Brc1cc(ccc1)C(=O)Nc1ccc(N2CCN(CC2)CC)cc1
InChI:   InChI=1/C19H22BrN3O/c1-2-22-10-12-23(13-11-22)18-8-6-17(7-9-18)21-19(24)15-4-3-5-16(20)14-15/h3-9,14H,2,10-13H2,1H3,(H,21,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.231 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.309 g/mol  logS: -4.74661  SlogP: 3.8433  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0319183  Sterimol/B1: 2.19607  Sterimol/B2: 3.54984  Sterimol/B3: 4.69336
  Sterimol/B4: 4.7929  Sterimol/L: 20.3198 
 
 Surface and Volume Properties
  Accessible surface: 627.081  Positive charged surface: 371.268  Negative charged surface: 255.813  Volume: 345.625
  Hydrophobic surface: 551.881  Hydrophilic surface: 75.2
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00433955
ASINEX-ZINC05006152