MMsINC Database Search


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MMsINC code: MMs01301094

Type: Neutral
Formula: C₁₉H₁₅N₂+

SMILES:

[n+]12c(nc(cc1C)-c1ccccc1)c1c(cccc1)cc2

InChI:

InChI=1/C19H15N2/c1-14-13-18(16-8-3-2-4-9-16)20-19-17-10-6-5-7-15(17)11-12-21(14)19/h2-13H,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.4287 kcal/mol

Physical Properties
Molecular Weight: 271.343 g/mol	logS: -6.46799	SlogP: 3.94892	Reactive groups: 0

Topological Properties
Globularity: 0.0039205	Sterimol/B1: 1.969	Sterimol/B2: 2.11352	Sterimol/B3: 2.50736
Sterimol/B4: 9.22786	Sterimol/L: 14.7115

Surface and Volume Properties
Accessible surface: 502.159	Positive charged surface: 273.404	Negative charged surface: 212.349	Volume: 276
Hydrophobic surface: 464.756	Hydrophilic surface: 37.403

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.