MMsINC Database Search


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MMsINC code: MMs00255631

Type: Neutral
Formula: C₁₉H₁₆NO+

SMILES:

O=C(C[n+]1ccccc1)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C19H16NO/c21-19(15-20-13-5-2-6-14-20)18-11-9-17(10-12-18)16-7-3-1-4-8-16/h1-14H,15H2/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.5822 kcal/mol

Physical Properties
Molecular Weight: 274.343 g/mol	logS: -4.52199	SlogP: 3.7904	Reactive groups: 0

Topological Properties
Globularity: 0.032687	Sterimol/B1: 3.60114	Sterimol/B2: 3.62139	Sterimol/B3: 3.62387
Sterimol/B4: 4.13529	Sterimol/L: 18.4648

Surface and Volume Properties
Accessible surface: 538.417	Positive charged surface: 293.25	Negative charged surface: 234.095	Volume: 283.875
Hydrophobic surface: 480.389	Hydrophilic surface: 58.028

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.