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IFLAB-ZINC05152934

 MMsINC code: MMs02074312
Type: Neutral
Formula: C22H21ClN2O2
SMILES:   Clc1cc(ccc1)C(=O)NCC(N1CCc2c(C1)cccc2)c1occc1
InChI:   InChI=1/C22H21ClN2O2/c23-19-8-3-7-17(13-19)22(26)24-14-20(21-9-4-12-27-21)25-11-10-16-5-1-2-6-18(16)15-25/h1-9,12-13,20H,10-11,14-15H2,(H,24,26)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.5169 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.875 g/mol  logS: -5.63443  SlogP: 4.82427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1193  Sterimol/B1: 2.47041  Sterimol/B2: 3.77832  Sterimol/B3: 4.19569
  Sterimol/B4: 10.6029  Sterimol/L: 14.6061 
 
 Surface and Volume Properties
  Accessible surface: 641.662  Positive charged surface: 335.91  Negative charged surface: 305.752  Volume: 360.875
  Hydrophobic surface: 602.398  Hydrophilic surface: 39.264
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02074313
IFLAB-ZINC05152934