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NCID-ZINC01856965

 MMsINC code: MMs02372312
Type: Neutral
Formula: C18H20N+
SMILES:   [NH+]12C(c3c(CCC1)cccc3)c1c(CC2)cccc1
InChI:   InChI=1/C18H19N/c1-3-9-16-14(6-1)8-5-12-19-13-11-15-7-2-4-10-17(15)18(16)19/h1-4,6-7,9-10,18H,5,8,11-13H2/p+1/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.6045 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.365 g/mol  logS: -3.56935  SlogP: 2.25864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.192749  Sterimol/B1: 2.43009  Sterimol/B2: 2.7926  Sterimol/B3: 4.49192
  Sterimol/B4: 7.6102  Sterimol/L: 12.4368 
 
 Surface and Volume Properties
  Accessible surface: 470.774  Positive charged surface: 323.802  Negative charged surface: 146.972  Volume: 270.25
  Hydrophobic surface: 453.524  Hydrophilic surface: 17.25
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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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Ions/Tautomers related molecules


MMs02372313
NCID-ZINC01856965