MMsINC Database Search


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MMsINC code: MMs02308440

Type: Neutral
Formula: C₂₀H₁₆N+

SMILES:

[n+]1(c2c(c3c(cccc3)c1-c1ccccc1)cccc2)C

InChI:

InChI=1/C20H16N/c1-21-19-14-8-7-12-17(19)16-11-5-6-13-18(16)20(21)15-9-3-2-4-10-15/h2-14H,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.44 kcal/mol

Physical Properties
Molecular Weight: 270.355 g/mol	logS: -6.1161	SlogP: 4.8437	Reactive groups: 0

Topological Properties
Globularity: 0.0557008	Sterimol/B1: 2.29751	Sterimol/B2: 3.03645	Sterimol/B3: 3.34142
Sterimol/B4: 8.62873	Sterimol/L: 14.2255

Surface and Volume Properties
Accessible surface: 486.54	Positive charged surface: 274.983	Negative charged surface: 197.075	Volume: 280.125
Hydrophobic surface: 459.28	Hydrophilic surface: 27.26

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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.