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CHEMDIV-ZINC07007409

 MMsINC code: MMs01072025
Type: Neutral
Formula: C19H19BrN2O2
SMILES:   Brc1cc(CNC(=O)c2cc3c([nH]c(C)c3C)cc2)c(OC)cc1
InChI:   InChI=1/C19H19BrN2O2/c1-11-12(2)22-17-6-4-13(9-16(11)17)19(23)21-10-14-8-15(20)5-7-18(14)24-3/h4-9,22H,10H2,1-3H3,(H,21,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.9583 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.277 g/mol  logS: -5.20344  SlogP: 4.75224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0832586  Sterimol/B1: 2.70596  Sterimol/B2: 3.3146  Sterimol/B3: 5.62409
  Sterimol/B4: 6.5148  Sterimol/L: 17.4872 
 
 Surface and Volume Properties
  Accessible surface: 635.537  Positive charged surface: 353.82  Negative charged surface: 275.911  Volume: 337
  Hydrophobic surface: 557.635  Hydrophilic surface: 77.902
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.