MMsINC Database Search


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MMsINC code: MMs03243507

Type: Neutral
Formula: C₁₄H₁₆NO₂+

SMILES:

O(CC)c1cc[n+](OCc2ccccc2)cc1

InChI:

InChI=1/C14H16NO2/c1-2-16-14-8-10-15(11-9-14)17-12-13-6-4-3-5-7-13/h3-11H,2,12H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.1307 kcal/mol

Physical Properties
Molecular Weight: 230.287 g/mol	logS: -2.27463	SlogP: 2.268	Reactive groups: 0

Topological Properties
Globularity: 0.0483444	Sterimol/B1: 2.46744	Sterimol/B2: 3.61777	Sterimol/B3: 3.61865
Sterimol/B4: 4.78596	Sterimol/L: 17.0368

Surface and Volume Properties
Accessible surface: 491.606	Positive charged surface: 331.755	Negative charged surface: 159.851	Volume: 240
Hydrophobic surface: 420.818	Hydrophilic surface: 70.788

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.