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NCID-ZINC00392757

 MMsINC code: MMs02214817
Type: Neutral
Formula: C16H17N2+
SMILES:   [n+]12c(CCCC1)c1n(c3c(c1cc2)cccc3)C
InChI:   InChI=1/C16H17N2/c1-17-14-7-3-2-6-12(14)13-9-11-18-10-5-4-8-15(18)16(13)17/h2-3,6-7,9,11H,4-5,8,10H2,1H3/q+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.4698 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.326 g/mol  logS: -2.76728  SlogP: 3.58087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0283687  Sterimol/B1: 2.04749  Sterimol/B2: 2.94626  Sterimol/B3: 2.94816
  Sterimol/B4: 7.30113  Sterimol/L: 13.7653 
 
 Surface and Volume Properties
  Accessible surface: 449.024  Positive charged surface: 317.183  Negative charged surface: 120.445  Volume: 244.75
  Hydrophobic surface: 422.409  Hydrophilic surface: 26.615
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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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Ions/Tautomers related molecules: no related molecules available.