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CHEMBRIDGE-ZINC04836931

 MMsINC code: MMs00796477
Type: Ionized
Formula: C19H26NO+
SMILES:   O(CC[NH+]1CC(CC(C1)C)C)c1c2c(ccc1)cccc2
InChI:   InChI=1/C19H25NO/c1-15-12-16(2)14-20(13-15)10-11-21-19-9-5-7-17-6-3-4-8-18(17)19/h3-9,15-16H,10-14H2,1-2H3/p+1/t15-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.3633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.423 g/mol  logS: -4.34433  SlogP: 2.7794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153425  Sterimol/B1: 2.63928  Sterimol/B2: 3.98938  Sterimol/B3: 4.83682
  Sterimol/B4: 7.25624  Sterimol/L: 13.9228 
 
 Surface and Volume Properties
  Accessible surface: 543.68  Positive charged surface: 383.248  Negative charged surface: 150.168  Volume: 314.625
  Hydrophobic surface: 496.191  Hydrophilic surface: 47.489
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs00796476
CHEMBRIDGE-ZINC04836931