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ASINEX-ZINC00816494

 MMsINC code: MMs00179017
Type: Neutral
Formula: C18H19BrN2O2
SMILES:   Brc1cc2c(cc(OCC(O)Cn3nc(cc3C)C)cc2)cc1
InChI:   InChI=1/C18H19BrN2O2/c1-12-7-13(2)21(20-12)10-17(22)11-23-18-6-4-14-8-16(19)5-3-15(14)9-18/h3-9,17,22H,10-11H2,1-2H3/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=75.7211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.266 g/mol  logS: -4.95216  SlogP: 4.12194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0554519  Sterimol/B1: 2.36896  Sterimol/B2: 2.6297  Sterimol/B3: 4.7413
  Sterimol/B4: 5.47291  Sterimol/L: 20.3247 
 
 Surface and Volume Properties
  Accessible surface: 618.035  Positive charged surface: 323.272  Negative charged surface: 283.397  Volume: 327.125
  Hydrophobic surface: 555.156  Hydrophilic surface: 62.879
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.