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PUBCHEM-ZINC03738023

 MMsINC code: MMs03065062
Type: Ionized
Formula: C20H21Cl2N2O+
SMILES:   Clc1cc(C2[NH2+]CCc3c2[nH]c2c3cc(Cl)cc2)c(OCC)c(c1)C
InChI:   InChI=1/C20H20Cl2N2O/c1-3-25-20-11(2)8-13(22)10-16(20)18-19-14(6-7-23-18)15-9-12(21)4-5-17(15)24-19/h4-5,8-10,18,23-24H,3,6-7H2,1-2H3/p+1/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.0282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.307 g/mol  logS: -5.50222  SlogP: 4.48619  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.190015  Sterimol/B1: 2.37094  Sterimol/B2: 3.06864  Sterimol/B3: 7.10351
  Sterimol/B4: 7.79685  Sterimol/L: 16.0832 
 
 Surface and Volume Properties
  Accessible surface: 616.059  Positive charged surface: 337.703  Negative charged surface: 272.812  Volume: 351
  Hydrophobic surface: 543.87  Hydrophilic surface: 72.189
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs03065061
PUBCHEM-ZINC03738023