MMsINC Database Search


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MMsINC code: MMs02198427

Type: Neutral
Formula: C₁₆H₁₇N₂+

SMILES:

[nH+]1c2c([nH]c1CCc1ccc(cc1)C)cccc2

InChI:

InChI=1/C16H16N2/c1-12-6-8-13(9-7-12)10-11-16-17-14-4-2-3-5-15(14)18-16/h2-9H,10-11H2,1H3,(H,17,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.0557 kcal/mol

Physical Properties
Molecular Weight: 237.326 g/mol	logS: -3.95033	SlogP: 3.07556	Reactive groups: 0

Topological Properties
Globularity: 0.0172532	Sterimol/B1: 2.4149	Sterimol/B2: 3.07482	Sterimol/B3: 4.01204
Sterimol/B4: 4.01493	Sterimol/L: 16.8959

Surface and Volume Properties
Accessible surface: 513.075	Positive charged surface: 329.03	Negative charged surface: 184.045	Volume: 252.75
Hydrophobic surface: 443.452	Hydrophilic surface: 69.623

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

MMs02198428
NANOSIN-ZINC01515305