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CHEMBRIDGE-ZINC04123061

 MMsINC code: MMs00762268
Type: Neutral
Formula: C19H22BrN3O
SMILES:   Brc1ccc(cc1)C(=O)Nc1ccc(N2CCN(CC2)CC)cc1
InChI:   InChI=1/C19H22BrN3O/c1-2-22-11-13-23(14-12-22)18-9-7-17(8-10-18)21-19(24)15-3-5-16(20)6-4-15/h3-10H,2,11-14H2,1H3,(H,21,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.396 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: 0.0313098  Sterimol/B1: 2.21362  Sterimol/B2: 3.48203  Sterimol/B3: 4.45357
  Sterimol/B4: 4.79807  Sterimol/L: 21.8084 
 
 Surface and Volume Properties
  Accessible surface: 627.948  Positive charged surface: 371.406  Negative charged surface: 256.542  Volume: 344.25
  Hydrophobic surface: 552.748  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


MMs00762269
CHEMBRIDGE-ZINC04123061