MMsINC Database Search


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MMsINC code: MMs00286821

Type: Neutral
Formula: C₂₀H₁₆NO₂+

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.882 kcal/mol

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

Topological Properties
Globularity: 0.0623296	Sterimol/B1: 3.46465	Sterimol/B2: 3.54955	Sterimol/B3: 3.69021
Sterimol/B4: 5.2466	Sterimol/L: 18.1282

Surface and Volume Properties
Accessible surface: 564.748	Positive charged surface: 324.195	Negative charged surface: 240.553	Volume: 302.625
Hydrophobic surface: 471.567	Hydrophilic surface: 93.181

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.