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ASINEX-ZINC01344021

 MMsINC code: MMs00241097
Type: Neutral
Formula: C18H25BrN6O
SMILES:   Brc1ccc(cc1)C(=O)NC1CCN(CC1)Cc1nnnn1C(C)(C)C
InChI:   InChI=1/C18H25BrN6O/c1-18(2,3)25-16(21-22-23-25)12-24-10-8-15(9-11-24)20-17(26)13-4-6-14(19)7-5-13/h4-7,15H,8-12H2,1-3H3,(H,20,26)

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Potential Energy
Epot(MMFF94)=68.2434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.343 g/mol  logS: -3.49761  SlogP: 3.1629  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0721234  Sterimol/B1: 3.14689  Sterimol/B2: 4.08092  Sterimol/B3: 4.55471
  Sterimol/B4: 5.39089  Sterimol/L: 19.2475 
 
 Surface and Volume Properties
  Accessible surface: 642.839  Positive charged surface: 342.04  Negative charged surface: 267.158  Volume: 365.5
  Hydrophobic surface: 526.043  Hydrophilic surface: 116.796
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs00241098
ASINEX-ZINC01344021