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PUBCHEM-ZINC06476260

 MMsINC code: MMs03755976
Type: Neutral
Formula: C22H25ClN2O3
SMILES:   Clc1cc(CN2Cc3c(CC2C(=O)NCC2OCCC2)cccc3)c(O)cc1
InChI:   InChI=1/C22H25ClN2O3/c23-18-7-8-21(26)17(10-18)14-25-13-16-5-2-1-4-15(16)11-20(25)22(27)24-12-19-6-3-9-28-19/h1-2,4-5,7-8,10,19-20,26H,3,6,9,11-14H2,(H,24,27)/t19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.906 g/mol  logS: -4.44803  SlogP: 3.80047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0707176  Sterimol/B1: 2.50226  Sterimol/B2: 3.95007  Sterimol/B3: 4.72731
  Sterimol/B4: 11.802  Sterimol/L: 16.2738 
 
 Surface and Volume Properties
  Accessible surface: 673.499  Positive charged surface: 421.631  Negative charged surface: 251.868  Volume: 378.25
  Hydrophobic surface: 597.54  Hydrophilic surface: 75.959
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs03755977
PUBCHEM-ZINC06476260