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CHEMBRIDGE-ZINC01112864

 MMsINC code: MMs00662345
Type: Neutral
Formula: C19H24BrN3O
SMILES:   Brc1c(n(nc1C)CC(O)Cn1c2c(cc(cc2)C)c(C)c1C)C
InChI:   InChI=1/C19H24BrN3O/c1-11-6-7-18-17(8-11)12(2)14(4)22(18)9-16(24)10-23-15(5)19(20)13(3)21-23/h6-8,16,24H,9-10H2,1-5H3/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=63.4173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.325 g/mol  logS: -4.15559  SlogP: 4.7363  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0889735  Sterimol/B1: 2.52968  Sterimol/B2: 3.54679  Sterimol/B3: 4.457
  Sterimol/B4: 7.85335  Sterimol/L: 16.5224 
 
 Surface and Volume Properties
  Accessible surface: 622.787  Positive charged surface: 346.643  Negative charged surface: 270.516  Volume: 355.75
  Hydrophobic surface: 576.119  Hydrophilic surface: 46.668
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.