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PUBCHEM-ZINC05929205

 MMsINC code: MMs03448252
Type: Neutral
Formula: C20H19BrN2O2
SMILES:   Brc1cc2c([nH]cc2C2Nc3c(C4OCCC24)cccc3OC)cc1
InChI:   InChI=1/C20H19BrN2O2/c1-24-17-4-2-3-12-19(17)23-18(13-7-8-25-20(12)13)15-10-22-16-6-5-11(21)9-14(15)16/h2-6,9-10,13,18,20,22-23H,7-8H2,1H3/t13-,18+,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.288 g/mol  logS: -5.07189  SlogP: 5.3744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0861604  Sterimol/B1: 2.55438  Sterimol/B2: 3.86781  Sterimol/B3: 4.39303
  Sterimol/B4: 8.37249  Sterimol/L: 14.9618 
 
 Surface and Volume Properties
  Accessible surface: 581.134  Positive charged surface: 344.762  Negative charged surface: 233.472  Volume: 336.625
  Hydrophobic surface: 507.479  Hydrophilic surface: 73.655
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.