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PUBCHEM-ZINC05818688

 MMsINC code: MMs03397843
Type: Ionized
Formula: C18H26NO+
SMILES:   O=C(CC)C1C2[NH+](C(CC1c1ccc(cc1)C)CC2)C
InChI:   InChI=1/C18H25NO/c1-4-17(20)18-15(13-7-5-12(2)6-8-13)11-14-9-10-16(18)19(14)3/h5-8,14-16,18H,4,9-11H2,1-3H3/p+1/t14-,15+,16+,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.8567 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.412 g/mol  logS: -2.84184  SlogP: 2.12332  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.156606  Sterimol/B1: 2.1772  Sterimol/B2: 3.57816  Sterimol/B3: 3.71323
  Sterimol/B4: 7.88295  Sterimol/L: 13.9378 
 
 Surface and Volume Properties
  Accessible surface: 514.3  Positive charged surface: 387.893  Negative charged surface: 126.407  Volume: 299.625
  Hydrophobic surface: 457.875  Hydrophilic surface: 56.425
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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:


MMs03397842
PUBCHEM-ZINC05818688