MMsINC Database Search


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MMsINC code: MMs02214072

Type: Neutral
Formula: C₁₃H₁₂NO+

SMILES:

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

InChI:

InChI=1/C13H12NO/c1-14-9-5-8-12(10-14)13(15)11-6-3-2-4-7-11/h2-10H,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5576 kcal/mol

Physical Properties
Molecular Weight: 198.245 g/mol	logS: -2.06917	SlogP: 2.1013	Reactive groups: 0

Topological Properties
Globularity: 0.0370302	Sterimol/B1: 2.56526	Sterimol/B2: 3.36414	Sterimol/B3: 3.379
Sterimol/B4: 5.00707	Sterimol/L: 13.3441

Surface and Volume Properties
Accessible surface: 410.919	Positive charged surface: 277.781	Negative charged surface: 133.138	Volume: 204.375
Hydrophobic surface: 320.488	Hydrophilic surface: 90.431

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.