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PUBCHEM-ZINC03717824

 MMsINC code: MMs03055872
Type: Neutral
Formula: C21H27ClN2O2
SMILES:   Clc1cc(C(N2CCCNCC2)c2cc(OCC)ccc2)c(OC)cc1
InChI:   InChI=1/C21H27ClN2O2/c1-3-26-18-7-4-6-16(14-18)21(24-12-5-10-23-11-13-24)19-15-17(22)8-9-20(19)25-2/h4,6-9,14-15,21,23H,3,5,10-13H2,1-2H3/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.517 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.912 g/mol  logS: -4.30404  SlogP: 4.2275  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164404  Sterimol/B1: 3.25907  Sterimol/B2: 4.68844  Sterimol/B3: 5.85968
  Sterimol/B4: 7.24002  Sterimol/L: 15.5232 
 
 Surface and Volume Properties
  Accessible surface: 633.388  Positive charged surface: 453.009  Negative charged surface: 180.379  Volume: 371.125
  Hydrophobic surface: 573.111  Hydrophilic surface: 60.277
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs03055873
PUBCHEM-ZINC03717824