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NCID-ZINC01641639

 MMsINC code: MMs02283634
Type: Ionized
Formula: C14H24NO+
SMILES:   Oc1c(cc(cc1C)C[NH+](C)C)C(C)(C)C
InChI:   InChI=1/C14H23NO/c1-10-7-11(9-15(5)6)8-12(13(10)16)14(2,3)4/h7-8,16H,9H2,1-6H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.2689 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.352 g/mol  logS: -2.73659  SlogP: 1.90902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125934  Sterimol/B1: 1.98906  Sterimol/B2: 3.41765  Sterimol/B3: 3.76276
  Sterimol/B4: 8.32057  Sterimol/L: 12.847 
 
 Surface and Volume Properties
  Accessible surface: 478.721  Positive charged surface: 387.203  Negative charged surface: 91.5172  Volume: 255.75
  Hydrophobic surface: 358.469  Hydrophilic surface: 120.252
 
 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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Parent related molecule:


MMs02283633
NCID-ZINC01641639