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IBS-ZINC04027863

 MMsINC code: MMs01875413
Type: Neutral
Formula: C19H17BrN2O2
SMILES:   Brc1ccccc1C1NC(Cc2c1[nH]c1c2cccc1)C(OC)=O
InChI:   InChI=1/C19H17BrN2O2/c1-24-19(23)16-10-13-11-6-3-5-9-15(11)21-18(13)17(22-16)12-7-2-4-8-14(12)20/h2-9,16-17,21-22H,10H2,1H3/t16-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.5321 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.261 g/mol  logS: -5.01853  SlogP: 3.80257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162987  Sterimol/B1: 2.31108  Sterimol/B2: 3.60557  Sterimol/B3: 5.3269
  Sterimol/B4: 9.4681  Sterimol/L: 14.0587 
 
 Surface and Volume Properties
  Accessible surface: 579.731  Positive charged surface: 325.107  Negative charged surface: 250.542  Volume: 325.625
  Hydrophobic surface: 508.682  Hydrophilic surface: 71.049
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01875414
IBS-ZINC04027863