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CHEMBRIDGE-ZINC02823619

 MMsINC code: MMs00720087
Type: Ionized
Formula: C20H34NO2+
SMILES:   O1C(C[NH+](CC1C)CCCCOc1cc(ccc1C(C)C)C)C
InChI:   InChI=1/C20H33NO2/c1-15(2)19-9-8-16(3)12-20(19)22-11-7-6-10-21-13-17(4)23-18(5)14-21/h8-9,12,15,17-18H,6-7,10-11,13-14H2,1-5H3/p+1/t17-,18+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.2941 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.497 g/mol  logS: -4.32303  SlogP: 2.96952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.04677  Sterimol/B1: 2.03693  Sterimol/B2: 2.56943  Sterimol/B3: 4.80987
  Sterimol/B4: 9.10339  Sterimol/L: 18.3552 
 
 Surface and Volume Properties
  Accessible surface: 678.345  Positive charged surface: 524.798  Negative charged surface: 153.547  Volume: 363.625
  Hydrophobic surface: 572.3  Hydrophilic surface: 106.045
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00720086
CHEMBRIDGE-ZINC02823619