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CHEMBRIDGE-ZINC00757563

 MMsINC code: MMs00644095
Type: Ionized
Formula: C19H26NO2+
SMILES:   O(C)c1ccc(cc1)CC([NH2+]CCc1ccc(OC)cc1)C
InChI:   InChI=1/C19H25NO2/c1-15(14-17-6-10-19(22-3)11-7-17)20-13-12-16-4-8-18(21-2)9-5-16/h4-11,15,20H,12-14H2,1-3H3/p+1/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.936 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.422 g/mol  logS: -3.4198  SlogP: 2.44084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.075022  Sterimol/B1: 2.11482  Sterimol/B2: 2.57152  Sterimol/B3: 5.04259
  Sterimol/B4: 10.0948  Sterimol/L: 16.7679 
 
 Surface and Volume Properties
  Accessible surface: 616.434  Positive charged surface: 456.807  Negative charged surface: 159.626  Volume: 328.75
  Hydrophobic surface: 566.15  Hydrophilic surface: 50.284
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs00644094
CHEMBRIDGE-ZINC00757563