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PUBCHEM-ZINC03737781

 MMsINC code: MMs03064868
Type: Ionized
Formula: C22H26ClN2O2+
SMILES:   Clc1cc(C2[NH2+]CCc3c2[nH]c2c3cc(OCC)cc2)c(OCC)cc1C
InChI:   InChI=1/C22H25ClN2O2/c1-4-26-14-6-7-19-16(11-14)15-8-9-24-21(22(15)25-19)17-12-18(23)13(3)10-20(17)27-5-2/h6-7,10-12,21,24-25H,4-5,8-9H2,1-3H3/p+1/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.6047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.915 g/mol  logS: -5.14552  SlogP: 4.23149  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0828269  Sterimol/B1: 4.07308  Sterimol/B2: 4.1424  Sterimol/B3: 5.13212
  Sterimol/B4: 5.84658  Sterimol/L: 18.4504 
 
 Surface and Volume Properties
  Accessible surface: 689.937  Positive charged surface: 468.071  Negative charged surface: 215.331  Volume: 379.25
  Hydrophobic surface: 588.976  Hydrophilic surface: 100.961
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs03064867
PUBCHEM-ZINC03737781