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CHEMBRIDGE-ZINC00679579

 MMsINC code: MMs00639965
Type: Neutral
Formula: C18H20BrN3O
SMILES:   Brc1cc(ccc1)C(=O)Nc1ccc(N2CCN(CC2)C)cc1
InChI:   InChI=1/C18H20BrN3O/c1-21-9-11-22(12-10-21)17-7-5-16(6-8-17)20-18(23)14-3-2-4-15(19)13-14/h2-8,13H,9-12H2,1H3,(H,20,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.131 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.282 g/mol  logS: -4.4194  SlogP: 3.4532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0256086  Sterimol/B1: 2.77821  Sterimol/B2: 3.21071  Sterimol/B3: 3.63378
  Sterimol/B4: 4.98144  Sterimol/L: 19.0853 
 
 Surface and Volume Properties
  Accessible surface: 597.933  Positive charged surface: 364.119  Negative charged surface: 233.813  Volume: 327.25
  Hydrophobic surface: 543.255  Hydrophilic surface: 54.678
 
 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


MMs00639966
CHEMBRIDGE-ZINC00679579