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OTAVA-ZINC04749420

 MMsINC code: MMs02586014
Type: Neutral
Formula: C22H16BrNO
SMILES:   Brc1ccc(\N=C\2/C=C(Oc3c/2cc(cc3)C)c2ccccc2)cc1
InChI:   InChI=1/C22H16BrNO/c1-15-7-12-21-19(13-15)20(24-18-10-8-17(23)9-11-18)14-22(25-21)16-5-3-2-4-6-16/h2-14H,1H3/b24-20-

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Potential Energy
Epot(MMFF94)=135.599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.28 g/mol  logS: -8.03143  SlogP: 6.31182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0437476  Sterimol/B1: 3.26647  Sterimol/B2: 3.29106  Sterimol/B3: 4.29462
  Sterimol/B4: 6.47189  Sterimol/L: 17.7525 
 
 Surface and Volume Properties
  Accessible surface: 584.275  Positive charged surface: 281.612  Negative charged surface: 302.663  Volume: 342.125
  Hydrophobic surface: 569.198  Hydrophilic surface: 15.077
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.