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ENAMINE-ZINC04292039

 MMsINC code: MMs01538134
Type: Neutral
Formula: C18H17BrN2O2
SMILES:   Brc1ccc(cc1)C1=NN(C(=O)CC)C(C1)c1ccccc1O
InChI:   InChI=1/C18H17BrN2O2/c1-2-18(23)21-16(14-5-3-4-6-17(14)22)11-15(20-21)12-7-9-13(19)10-8-12/h3-10,16,22H,2,11H2,1H3/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=80.9003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.25 g/mol  logS: -4.69929  SlogP: 4.3379  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119031  Sterimol/B1: 2.49479  Sterimol/B2: 3.35017  Sterimol/B3: 4.57935
  Sterimol/B4: 9.49349  Sterimol/L: 15.4495 
 
 Surface and Volume Properties
  Accessible surface: 579.863  Positive charged surface: 307.327  Negative charged surface: 272.537  Volume: 319.625
  Hydrophobic surface: 486.721  Hydrophilic surface: 93.142
 
 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.