MMsINC Database Search


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MMsINC code: MMs02413310

Type: Neutral
Formula: C₁₉H₁₆N+

SMILES:

[n+]1(c2c3c(ccc2cc2c1cccc2)cccc3)CC

InChI:

InChI=1/C19H16N/c1-2-20-18-10-6-4-8-15(18)13-16-12-11-14-7-3-5-9-17(14)19(16)20/h3-13H,2H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.869 kcal/mol

Physical Properties
Molecular Weight: 258.344 g/mol	logS: -5.89481	SlogP: 4.72	Reactive groups: 0

Topological Properties
Globularity: 0.0845585	Sterimol/B1: 2.09982	Sterimol/B2: 2.54203	Sterimol/B3: 4.81907
Sterimol/B4: 7.53077	Sterimol/L: 14.0942

Surface and Volume Properties
Accessible surface: 474.025	Positive charged surface: 263.231	Negative charged surface: 194.216	Volume: 269.375
Hydrophobic surface: 441.635	Hydrophilic surface: 32.39

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.