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NCID-ZINC01869813

 MMsINC code: MMs02375841
Type: Ionized
Formula: C14H20NO+
SMILES:   O1CC2(CC[NH+](CC2)C)c2c(C1)cccc2
InChI:   InChI=1/C14H19NO/c1-15-8-6-14(7-9-15)11-16-10-12-4-2-3-5-13(12)14/h2-5H,6-11H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.32 g/mol  logS: -1.85995  SlogP: 1.0295  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136958  Sterimol/B1: 3.40622  Sterimol/B2: 3.98022  Sterimol/B3: 4.37259
  Sterimol/B4: 4.46037  Sterimol/L: 12.9723 
 
 Surface and Volume Properties
  Accessible surface: 432.609  Positive charged surface: 346.216  Negative charged surface: 86.3936  Volume: 233.375
  Hydrophobic surface: 366.721  Hydrophilic surface: 65.888
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs02375840
NCID-ZINC01869813