MMsINC Database Search


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MMsINC code: MMs02376554

Type: Neutral
Formula: C₂₀H₁₆NO₂+

SMILES:

O=C(c1ccccc1)c1ccc[n+](c1)CC(=O)c1ccccc1

InChI:

InChI=1/C20H16NO2/c22-19(16-8-3-1-4-9-16)15-21-13-7-12-18(14-21)20(23)17-10-5-2-6-11-17/h1-14H,15H2/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.904 kcal/mol

Physical Properties
Molecular Weight: 302.353 g/mol	logS: -4.16842	SlogP: 3.3544	Reactive groups: 0

Topological Properties
Globularity: 0.0777037	Sterimol/B1: 2.61306	Sterimol/B2: 3.76959	Sterimol/B3: 4.31245
Sterimol/B4: 5.99351	Sterimol/L: 17.832

Surface and Volume Properties
Accessible surface: 559.01	Positive charged surface: 317.35	Negative charged surface: 241.66	Volume: 301.25
Hydrophobic surface: 470.232	Hydrophilic surface: 88.778

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.