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PUBCHEM-ZINC03725464

 MMsINC code: MMs03057809
Type: Ionized
Formula: C20H26ClN2O2+
SMILES:   Clc1cc(C([NH+]2CCNCC2)c2ccccc2OCC)c(OC)cc1
InChI:   InChI=1/C20H25ClN2O2/c1-3-25-19-7-5-4-6-16(19)20(23-12-10-22-11-13-23)17-14-15(21)8-9-18(17)24-2/h4-9,14,20,22H,3,10-13H2,1-2H3/p+1/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.3751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.893 g/mol  logS: -4.07788  SlogP: 2.4203  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.293349  Sterimol/B1: 4.10254  Sterimol/B2: 4.6525  Sterimol/B3: 6.54724
  Sterimol/B4: 7.6524  Sterimol/L: 13.7471 
 
 Surface and Volume Properties
  Accessible surface: 598.764  Positive charged surface: 407.387  Negative charged surface: 191.377  Volume: 358.75
  Hydrophobic surface: 542.886  Hydrophilic surface: 55.878
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03057808
PUBCHEM-ZINC03725464