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PUBCHEM-ZINC03737704

 MMsINC code: MMs03064802
Type: Ionized
Formula: C22H26ClN2O+
SMILES:   Clc1cc2c3c([nH]c2cc1)C([NH2+]CC3)c1cc(ccc1OC)C(C)(C)C
InChI:   InChI=1/C22H25ClN2O/c1-22(2,3)13-5-8-19(26-4)17(11-13)20-21-15(9-10-24-20)16-12-14(23)6-7-18(16)25-21/h5-8,11-12,20,24-25H,9-10H2,1-4H3/p+1/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.863 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.916 g/mol  logS: -6.29983  SlogP: 4.43177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.231564  Sterimol/B1: 2.9711  Sterimol/B2: 4.17567  Sterimol/B3: 4.81202
  Sterimol/B4: 9.19862  Sterimol/L: 15.2774 
 
 Surface and Volume Properties
  Accessible surface: 639.44  Positive charged surface: 434.602  Negative charged surface: 199.577  Volume: 372.125
  Hydrophobic surface: 543.576  Hydrophilic surface: 95.864
 
 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:


MMs03064801
PUBCHEM-ZINC03737704