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IBS-ZINC04860181

 MMsINC code: MMs01902161
Type: Neutral
Formula: C20H18BrN3O2
SMILES:   Brc1cc(N2C(=O)C3C(N4N(CCC4)C3c3ccccc3)C2=O)ccc1
InChI:   InChI=1/C20H18BrN3O2/c21-14-8-4-9-15(12-14)24-19(25)16-17(13-6-2-1-3-7-13)22-10-5-11-23(22)18(16)20(24)26/h1-4,6-9,12,16-18H,5,10-11H2/t16-,17-,18-/m0/s1

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Potential Energy
Epot(MMFF94)=112.11 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.287 g/mol  logS: -4.56517  SlogP: 3.0802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106035  Sterimol/B1: 2.36048  Sterimol/B2: 3.35733  Sterimol/B3: 4.33287
  Sterimol/B4: 9.2752  Sterimol/L: 14.3118 
 
 Surface and Volume Properties
  Accessible surface: 598.544  Positive charged surface: 312.195  Negative charged surface: 286.349  Volume: 345.375
  Hydrophobic surface: 539.677  Hydrophilic surface: 58.867
 
 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.