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ENAMINE-ZINC06849635

 MMsINC code: MMs01705404
Type: Neutral
Formula: C18H16BrClN2O2
SMILES:   Brc1cc(Cl)c(OCC(=O)NCCc2c3c([nH]c2)cccc3)cc1
InChI:   InChI=1/C18H16BrClN2O2/c19-13-5-6-17(15(20)9-13)24-11-18(23)21-8-7-12-10-22-16-4-2-1-3-14(12)16/h1-6,9-10,22H,7-8,11H2,(H,21,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.2724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.695 g/mol  logS: -5.55178  SlogP: 4.32147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0437703  Sterimol/B1: 2.47266  Sterimol/B2: 2.84087  Sterimol/B3: 5.63094
  Sterimol/B4: 6.72756  Sterimol/L: 20.626 
 
 Surface and Volume Properties
  Accessible surface: 639.821  Positive charged surface: 300.975  Negative charged surface: 334.127  Volume: 335.375
  Hydrophobic surface: 537.823  Hydrophilic surface: 101.998
 
 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.