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PUBCHEM-ZINC03687152

 MMsINC code: MMs03041865
Type: Ionized
Formula: C24H26ClN2O+
SMILES:   Clc1cc(c2[nH]c(-c3ccc4c(cccc4)c3OC)c(c2c1)CCCC[NH3+])C
InChI:   InChI=1/C24H25ClN2O/c1-15-13-17(25)14-21-19(9-5-6-12-26)23(27-22(15)21)20-11-10-16-7-3-4-8-18(16)24(20)28-2/h3-4,7-8,10-11,13-14,27H,5-6,9,12,26H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.4309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.938 g/mol  logS: -6.99852  SlogP: 5.52309  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0930136  Sterimol/B1: 2.24601  Sterimol/B2: 2.36974  Sterimol/B3: 5.29255
  Sterimol/B4: 11.5834  Sterimol/L: 15.4102 
 
 Surface and Volume Properties
  Accessible surface: 683.828  Positive charged surface: 440.437  Negative charged surface: 229.562  Volume: 396.375
  Hydrophobic surface: 587.759  Hydrophilic surface: 96.069
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs03041864
PUBCHEM-ZINC03687152