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PUBCHEM-ZINC05357438

 MMsINC code: MMs03247488
Type: Ionized
Formula: C20H24ClN2O2+
SMILES:   Clc1ccc(OCC(O)C[NH2+]C(Cc2c3c([nH]c2)cccc3)C)cc1
InChI:   InChI=1/C20H23ClN2O2/c1-14(10-15-11-23-20-5-3-2-4-19(15)20)22-12-17(24)13-25-18-8-6-16(21)7-9-18/h2-9,11,14,17,22-24H,10,12-13H2,1H3/p+1/t14-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.8018 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.877 g/mol  logS: -4.15604  SlogP: 2.75557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0930238  Sterimol/B1: 2.10699  Sterimol/B2: 3.4812  Sterimol/B3: 5.03555
  Sterimol/B4: 9.99099  Sterimol/L: 16.9384 
 
 Surface and Volume Properties
  Accessible surface: 649.701  Positive charged surface: 396.837  Negative charged surface: 249.873  Volume: 354.5
  Hydrophobic surface: 551.373  Hydrophilic surface: 98.328
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs03247487
PUBCHEM-ZINC05357438