MMsINC Database Search


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MMsINC code: MMs02236246

Type: Neutral
Formula: C₂₀H₁₆N+

SMILES:

[n+]12c(cccc1)c(c1c(c2)c(ccc1)C)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.6 kcal/mol

Physical Properties
Molecular Weight: 270.355 g/mol	logS: -6.20824	SlogP: 4.55392	Reactive groups: 0

Topological Properties
Globularity: 0.0680953	Sterimol/B1: 3.30576	Sterimol/B2: 3.45891	Sterimol/B3: 4.90544
Sterimol/B4: 7.36171	Sterimol/L: 13.5845

Surface and Volume Properties
Accessible surface: 499.93	Positive charged surface: 300.021	Negative charged surface: 189.013	Volume: 279.625
Hydrophobic surface: 463.92	Hydrophilic surface: 36.01

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.