MMsINC Database Search


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MMsINC code: MMs00054594

Type: Neutral
Formula: C₂₀H₁₆NO+

SMILES:

O=C(c1ccccc1)c1cc[n+](cc1)C(=C)c1ccccc1

InChI:

InChI=1/C20H16NO/c1-16(17-8-4-2-5-9-17)21-14-12-19(13-15-21)20(22)18-10-6-3-7-11-18/h2-15H,1H2/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.711 kcal/mol

Physical Properties
Molecular Weight: 286.354 g/mol	logS: -4.39885	SlogP: 3.54139	Reactive groups: 0

Topological Properties
Globularity: 0.0658262	Sterimol/B1: 2.097	Sterimol/B2: 2.56886	Sterimol/B3: 5.09207
Sterimol/B4: 6.78897	Sterimol/L: 16.8448

Surface and Volume Properties
Accessible surface: 542.408	Positive charged surface: 305.423	Negative charged surface: 236.985	Volume: 294.875
Hydrophobic surface: 463.754	Hydrophilic surface: 78.654

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.