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PUBCHEM-ZINC03725681

 MMsINC code: MMs03057990
Type: Neutral
Formula: C21H27ClN2O3
SMILES:   Clc1cc(C(N2CCNCC2)c2cc(OCC)c(OC)cc2)c(OC)cc1
InChI:   InChI=1/C21H27ClN2O3/c1-4-27-20-13-15(5-7-19(20)26-3)21(24-11-9-23-10-12-24)17-14-16(22)6-8-18(17)25-2/h5-8,13-14,21,23H,4,9-12H2,1-3H3/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.911 g/mol  logS: -4.15265  SlogP: 3.846  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.344794  Sterimol/B1: 2.34537  Sterimol/B2: 5.5147  Sterimol/B3: 6.31289
  Sterimol/B4: 7.70857  Sterimol/L: 13.9831 
 
 Surface and Volume Properties
  Accessible surface: 660.794  Positive charged surface: 495.914  Negative charged surface: 164.881  Volume: 380
  Hydrophobic surface: 589.926  Hydrophilic surface: 70.868
 
 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


MMs03057991
PUBCHEM-ZINC03725681