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NCID-ZINC01594850

 MMsINC code: MMs02249188
Type: Ionized
Formula: C16H20NO+
SMILES:   OC1c2c(CCC1[NH+](C)C)c1c(cc2)cccc1
InChI:   InChI=1/C16H19NO/c1-17(2)15-10-9-13-12-6-4-3-5-11(12)7-8-14(13)16(15)18/h3-8,15-16,18H,9-10H2,1-2H3/p+1/t15-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.6356 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.342 g/mol  logS: -3.29292  SlogP: 1.42797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0672276  Sterimol/B1: 2.12203  Sterimol/B2: 4.24434  Sterimol/B3: 4.54807
  Sterimol/B4: 4.83418  Sterimol/L: 14.494 
 
 Surface and Volume Properties
  Accessible surface: 463.308  Positive charged surface: 330.615  Negative charged surface: 122.329  Volume: 258.375
  Hydrophobic surface: 382.402  Hydrophilic surface: 80.906
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs02249187
NCID-ZINC01594850