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IBS-ZINC02252230

 MMsINC code: MMs01815575
Type: Neutral
Formula: C21H20BrN3O2
SMILES:   Brc1ccc(N2C(=O)C3C(N4N(CCC4)C3c3ccc(cc3)C)C2=O)cc1
InChI:   InChI=1/C21H20BrN3O2/c1-13-3-5-14(6-4-13)18-17-19(24-12-2-11-23(18)24)21(27)25(20(17)26)16-9-7-15(22)8-10-16/h3-10,17-19H,2,11-12H2,1H3/t17-,18-,19+/m0/s1

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Potential Energy
Epot(MMFF94)=104.246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.314 g/mol  logS: -5.03909  SlogP: 3.38862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124085  Sterimol/B1: 2.67338  Sterimol/B2: 3.95557  Sterimol/B3: 4.39397
  Sterimol/B4: 7.80403  Sterimol/L: 17.8982 
 
 Surface and Volume Properties
  Accessible surface: 620.691  Positive charged surface: 331.709  Negative charged surface: 288.982  Volume: 362.875
  Hydrophobic surface: 552.649  Hydrophilic surface: 68.042
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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: no related molecules available.