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CHEMBRIDGE-ZINC02886554

 MMsINC code: MMs00736028
Type: Ionized
Formula: C20H26NO+
SMILES:   O(c1ccccc1C[NH2+]C(C)c1ccccc1)C1CCCC1
InChI:   InChI=1/C20H25NO/c1-16(17-9-3-2-4-10-17)21-15-18-11-5-8-14-20(18)22-19-12-6-7-13-19/h2-5,8-11,14,16,19,21H,6-7,12-13,15H2,1H3/p+1/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.8906 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.434 g/mol  logS: -4.2024  SlogP: 4.1945  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.200548  Sterimol/B1: 2.15967  Sterimol/B2: 5.4134  Sterimol/B3: 6.08536
  Sterimol/B4: 6.38683  Sterimol/L: 13.8803 
 
 Surface and Volume Properties
  Accessible surface: 565.381  Positive charged surface: 375.864  Negative charged surface: 189.517  Volume: 327
  Hydrophobic surface: 532.938  Hydrophilic surface: 32.443
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00736027
CHEMBRIDGE-ZINC02886554