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PUBCHEM-ZINC03725789

 MMsINC code: MMs03058094
Type: Neutral
Formula: C22H29ClN2O3
SMILES:   Clc1cc(C(N2CCNCC2)c2cc(OCC)c(OCC)cc2)c(OC)cc1
InChI:   InChI=1/C22H29ClN2O3/c1-4-27-20-8-6-16(14-21(20)28-5-2)22(25-12-10-24-11-13-25)18-15-17(23)7-9-19(18)26-3/h6-9,14-15,22,24H,4-5,10-13H2,1-3H3/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.117 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.938 g/mol  logS: -4.47986  SlogP: 4.2361  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.319546  Sterimol/B1: 3.11131  Sterimol/B2: 4.21689  Sterimol/B3: 6.71745
  Sterimol/B4: 8.60038  Sterimol/L: 14.5098 
 
 Surface and Volume Properties
  Accessible surface: 693.118  Positive charged surface: 509.661  Negative charged surface: 183.457  Volume: 395.25
  Hydrophobic surface: 600.9  Hydrophilic surface: 92.218
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs03058095
PUBCHEM-ZINC03725789