MMsINC Database Search


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MMsINC code: MMs00255278

Type: Neutral
Formula: C₁₉H₁₈N+

SMILES:

[n+]1(ccc(cc1)Cc1ccccc1)Cc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3127 kcal/mol

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

Topological Properties
Globularity: 0.0718866	Sterimol/B1: 2.91293	Sterimol/B2: 3.62098	Sterimol/B3: 3.62404
Sterimol/B4: 4.59387	Sterimol/L: 16.356

Surface and Volume Properties
Accessible surface: 524.718	Positive charged surface: 325.723	Negative charged surface: 198.995	Volume: 284.625
Hydrophobic surface: 491.714	Hydrophilic surface: 33.004

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.