MMsINC Database Search


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MMsINC code: MMs02360309

Type: Neutral
Formula: C₁₈H₁₆N+

SMILES:

[n+]1(ccccc1)C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C18H16N/c1-4-10-16(11-5-1)18(17-12-6-2-7-13-17)19-14-8-3-9-15-19/h1-15,18H/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.054 kcal/mol

Physical Properties
Molecular Weight: 246.333 g/mol	logS: -3.53216	SlogP: 3.7073	Reactive groups: 0

Topological Properties
Globularity: 0.270371	Sterimol/B1: 2.52861	Sterimol/B2: 3.73394	Sterimol/B3: 3.99755
Sterimol/B4: 8.61437	Sterimol/L: 11.5887

Surface and Volume Properties
Accessible surface: 480.028	Positive charged surface: 279.872	Negative charged surface: 200.156	Volume: 262.875
Hydrophobic surface: 466.526	Hydrophilic surface: 13.502

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.