MMsINC Database Search


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MMsINC code: MMs02318374

Type: Neutral
Formula: C₁₈H₁₇N₂+

SMILES:

[n+]1(c(cc(cc1C)-c1ccccc1)C)-c1ncccc1

InChI:

InChI=1/C18H17N2/c1-14-12-17(16-8-4-3-5-9-16)13-15(2)20(14)18-10-6-7-11-19-18/h3-13H,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.418 kcal/mol

Physical Properties
Molecular Weight: 261.348 g/mol	logS: -3.9265	SlogP: 3.64214	Reactive groups: 0

Topological Properties
Globularity: 0.0336724	Sterimol/B1: 2.19172	Sterimol/B2: 2.94614	Sterimol/B3: 3.46125
Sterimol/B4: 7.11376	Sterimol/L: 16.2184

Surface and Volume Properties
Accessible surface: 500.364	Positive charged surface: 287.907	Negative charged surface: 201.547	Volume: 273.75
Hydrophobic surface: 483.584	Hydrophilic surface: 16.78

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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Ions/Tautomers related molecules: no related molecules available.