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PUBCHEM-ZINC03731986

 MMsINC code: MMs03061265
Type: Ionized
Formula: C24H25ClNO3+
SMILES:   Clc1cc(ccc1OC)C1[NH2+]CCc2c1cc(OCc1ccccc1)c(OC)c2
InChI:   InChI=1/C24H24ClNO3/c1-27-21-9-8-18(12-20(21)25)24-19-14-23(29-15-16-6-4-3-5-7-16)22(28-2)13-17(19)10-11-26-24/h3-9,12-14,24,26H,10-11,15H2,1-2H3/p+1/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.921 g/mol  logS: -5.70609  SlogP: 4.50697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0897453  Sterimol/B1: 2.36274  Sterimol/B2: 4.21388  Sterimol/B3: 4.86116
  Sterimol/B4: 11.8345  Sterimol/L: 15.0281 
 
 Surface and Volume Properties
  Accessible surface: 713.425  Positive charged surface: 488.476  Negative charged surface: 224.949  Volume: 399.625
  Hydrophobic surface: 662.513  Hydrophilic surface: 50.912
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs03061264
PUBCHEM-ZINC03731986