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ASINEX-ZINC04853988

 MMsINC code: MMs00383227
Type: Neutral
Formula: C19H19BrN2O
SMILES:   Brc1cc2C3N(N=C(C3)c3ccccc3)C(Oc2cc1)CCC
InChI:   InChI=1/C19H19BrN2O/c1-2-6-19-22-17(15-11-14(20)9-10-18(15)23-19)12-16(21-22)13-7-4-3-5-8-13/h3-5,7-11,17,19H,2,6,12H2,1H3/t17-,19-/m0/s1

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Potential Energy
Epot(MMFF94)=80.6641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.278 g/mol  logS: -5.57063  SlogP: 5.2143  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0656811  Sterimol/B1: 2.10271  Sterimol/B2: 2.73431  Sterimol/B3: 4.08055
  Sterimol/B4: 12.3758  Sterimol/L: 13.97 
 
 Surface and Volume Properties
  Accessible surface: 591.352  Positive charged surface: 333.572  Negative charged surface: 257.78  Volume: 328
  Hydrophobic surface: 550.719  Hydrophilic surface: 40.633
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.