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ENAMINE-ZINC03263665

 MMsINC code: MMs01338238
Type: Neutral
Formula: C20H19BrN2O
SMILES:   Brc1ccc(cc1)C1Oc2c(-c3n1nc(c3)CC(C)C)cccc2
InChI:   InChI=1/C20H19BrN2O/c1-13(2)11-16-12-18-17-5-3-4-6-19(17)24-20(23(18)22-16)14-7-9-15(21)10-8-14/h3-10,12-13,20H,11H2,1-2H3/t20-/m1/s1

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Potential Energy
Epot(MMFF94)=99.1071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.289 g/mol  logS: -6.59395  SlogP: 5.54587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138175  Sterimol/B1: 4.19569  Sterimol/B2: 4.38667  Sterimol/B3: 5.09708
  Sterimol/B4: 7.42657  Sterimol/L: 14.3674 
 
 Surface and Volume Properties
  Accessible surface: 595.87  Positive charged surface: 319.026  Negative charged surface: 276.844  Volume: 337.875
  Hydrophobic surface: 527.605  Hydrophilic surface: 68.265
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.