MMsINC Database Search


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MMsINC code: MMs03176523

Type: Neutral
Formula: C₂₀H₁₆N+

SMILES:

[n+]1(ccccc1)Cc1c2c(cc3c1cccc3)cccc2

InChI:

InChI=1/C20H16N/c1-6-12-21(13-7-1)15-20-18-10-4-2-8-16(18)14-17-9-3-5-11-19(17)20/h1-14H,15H2/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.746 kcal/mol

Physical Properties
Molecular Weight: 270.355 g/mol	logS: -5.52002	SlogP: 4.5952	Reactive groups: 0

Topological Properties
Globularity: 0.145585	Sterimol/B1: 2.20759	Sterimol/B2: 4.9085	Sterimol/B3: 5.98543
Sterimol/B4: 6.08687	Sterimol/L: 11.6897

Surface and Volume Properties
Accessible surface: 493.677	Positive charged surface: 273.46	Negative charged surface: 201.42	Volume: 281.625
Hydrophobic surface: 461.734	Hydrophilic surface: 31.943

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.