MMsINC Database Search


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MMsINC code: MMs03542772

Type: Neutral
Formula: C₁₉H₁₈N+

SMILES:

[n+]1(ccccc1)Cc1ccc(cc1)Cc1ccccc1

InChI:

InChI=1/C19H18N/c1-3-7-17(8-4-1)15-18-9-11-19(12-10-18)16-20-13-5-2-6-14-20/h1-14H,15-16H2/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5988 kcal/mol

Physical Properties
Molecular Weight: 260.36 g/mol	logS: -3.88064	SlogP: 3.87957	Reactive groups: 0

Topological Properties
Globularity: 0.0722755	Sterimol/B1: 2.86685	Sterimol/B2: 3.62082	Sterimol/B3: 3.6245
Sterimol/B4: 4.63147	Sterimol/L: 16.3259

Surface and Volume Properties
Accessible surface: 526.286	Positive charged surface: 327.775	Negative charged surface: 198.511	Volume: 284.75
Hydrophobic surface: 491.023	Hydrophilic surface: 35.263

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.