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ENAMINE-ZINC04188933

 MMsINC code: MMs01532614
Type: Ionized
Formula: C22H30ClN2O4+
SMILES:   Clc1ccc(OCCOCC(O)C[NH+]2CCN(CC2)c2ccc(OC)cc2)cc1
InChI:   InChI=1/C22H29ClN2O4/c1-27-21-8-4-19(5-9-21)25-12-10-24(11-13-25)16-20(26)17-28-14-15-29-22-6-2-18(23)3-7-22/h2-9,20,26H,10-17H2,1H3/p+1/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.945 g/mol  logS: -3.90412  SlogP: 1.51  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0392833  Sterimol/B1: 3.13899  Sterimol/B2: 4.2703  Sterimol/B3: 5.05131
  Sterimol/B4: 6.14706  Sterimol/L: 23.7456 
 
 Surface and Volume Properties
  Accessible surface: 768.373  Positive charged surface: 547.059  Negative charged surface: 221.314  Volume: 413.375
  Hydrophobic surface: 698.901  Hydrophilic surface: 69.472
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs01532613
ENAMINE-ZINC04188933