MMsINC Database Search


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MMsINC code: MMs01732896

Type: Neutral
Formula: C₁₅H₁₅N₂+

SMILES:

[n+]1(c2c(n(C)c1-c1ccccc1)cccc2)C

InChI:

InChI=1/C15H15N2/c1-16-13-10-6-7-11-14(13)17(2)15(16)12-8-4-3-5-9-12/h3-11H,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.6501 kcal/mol

Physical Properties
Molecular Weight: 223.299 g/mol	logS: -4.25387	SlogP: 3.3882	Reactive groups: 0

Topological Properties
Globularity: 0.0457777	Sterimol/B1: 2.06679	Sterimol/B2: 2.44466	Sterimol/B3: 3.1248
Sterimol/B4: 6.96889	Sterimol/L: 13.7051

Surface and Volume Properties
Accessible surface: 437.832	Positive charged surface: 294.675	Negative charged surface: 143.157	Volume: 235.125
Hydrophobic surface: 379.725	Hydrophilic surface: 58.107

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.