MMsINC Database Search


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MMsINC code: MMs02236238

Type: Neutral
Formula: C₁₇H₁₆N+

SMILES:

[n+]1(cc2c(cc1C)cccc2)Cc1ccccc1

InChI:

InChI=1/C17H16N/c1-14-11-16-9-5-6-10-17(16)13-18(14)12-15-7-3-2-4-8-15/h2-11,13H,12H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.5757 kcal/mol

Physical Properties
Molecular Weight: 234.322 g/mol	logS: -3.95553	SlogP: 3.75042	Reactive groups: 0

Topological Properties
Globularity: 0.123111	Sterimol/B1: 2.44002	Sterimol/B2: 3.45976	Sterimol/B3: 3.93405
Sterimol/B4: 7.16844	Sterimol/L: 13.4056

Surface and Volume Properties
Accessible surface: 459.15	Positive charged surface: 263.99	Negative charged surface: 184.306	Volume: 249.375
Hydrophobic surface: 436.359	Hydrophilic surface: 22.791

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.