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NCID-ZINC01683263

MMsINC code: MMs02316850

Type: Ionized
Formula: C18H30NO+
SMILES:   Oc1c(cc(cc1C[NH+](C)C)C(C)(C)C)C1CCCC1
InChI:   InChI=1/C18H29NO/c1-18(2,3)15-10-14(12-19(4)5)17(20)16(11-15)13-8-6-7-9-13/h10-11,13,20H,6-9,12H2,1-5H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=47.7688 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.444 g/mol  logS: -5.00888  SlogP: 3.2582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147799  Sterimol/B1: 2.38389  Sterimol/B2: 3.38536  Sterimol/B3: 3.87325
  Sterimol/B4: 9.95909  Sterimol/L: 13.2125 
 
 Surface and Volume Properties
  Accessible surface: 555.322  Positive charged surface: 457.507  Negative charged surface: 97.815  Volume: 315.125
  Hydrophobic surface: 444.78  Hydrophilic surface: 110.542
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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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MMs02316849
NCID-ZINC01683263