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PUBCHEM-ZINC00627835

 MMsINC code: MMs02715672
Type: Neutral
Formula: C19H18BrN3O
SMILES:   Brc1cc(C2n3nc(cc3-c3cc(ccc3N2)C)C)c(OC)cc1
InChI:   InChI=1/C19H18BrN3O/c1-11-4-6-16-14(8-11)17-9-12(2)22-23(17)19(21-16)15-10-13(20)5-7-18(15)24-3/h4-10,19,21H,1-3H3/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=110.794 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.277 g/mol  logS: -5.63212  SlogP: 5.00594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137242  Sterimol/B1: 3.45578  Sterimol/B2: 4.96055  Sterimol/B3: 6.0842
  Sterimol/B4: 6.84392  Sterimol/L: 14.4946 
 
 Surface and Volume Properties
  Accessible surface: 590.366  Positive charged surface: 346.938  Negative charged surface: 243.428  Volume: 331.375
  Hydrophobic surface: 549.114  Hydrophilic surface: 41.252
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.