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CHEMBRIDGE-ZINC00679588

 MMsINC code: MMs00639971
Type: Neutral
Formula: C16H18BrN3O2
SMILES:   Brc1oc(cc1)C(=O)Nc1ccc(N2CCN(CC2)C)cc1
InChI:   InChI=1/C16H18BrN3O2/c1-19-8-10-20(11-9-19)13-4-2-12(3-5-13)18-16(21)14-6-7-15(17)22-14/h2-7H,8-11H2,1H3,(H,18,21)

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Potential Energy
Epot(MMFF94)=133.387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.243 g/mol  logS: -4.48223  SlogP: 3.0462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0266974  Sterimol/B1: 2.6595  Sterimol/B2: 3.08708  Sterimol/B3: 3.51974
  Sterimol/B4: 4.72415  Sterimol/L: 19.4053 
 
 Surface and Volume Properties
  Accessible surface: 583.122  Positive charged surface: 356.623  Negative charged surface: 226.499  Volume: 306.75
  Hydrophobic surface: 513.48  Hydrophilic surface: 69.642
 
 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


MMs00639972
CHEMBRIDGE-ZINC00679588