MMsINC Database Search


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MMsINC code: MMs00255357

Type: Neutral
Formula: C₁₇H₂₀NO₂+

SMILES:

O(CC)c1ccc(cc1OC)\C=C\c1cc[n+](cc1)C

InChI:

InChI=1/C17H20NO2/c1-4-20-16-8-7-15(13-17(16)19-3)6-5-14-9-11-18(2)12-10-14/h5-13H,4H2,1-3H3/q+1/b6-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.585 kcal/mol

Physical Properties
Molecular Weight: 270.352 g/mol	logS: -3.29851	SlogP: 3.448	Reactive groups: 0

Topological Properties
Globularity: 0.00761383	Sterimol/B1: 2.37729	Sterimol/B2: 2.51216	Sterimol/B3: 2.64647
Sterimol/B4: 7.36248	Sterimol/L: 17.9859

Surface and Volume Properties
Accessible surface: 564.504	Positive charged surface: 426.609	Negative charged surface: 137.894	Volume: 285.125
Hydrophobic surface: 468.19	Hydrophilic surface: 96.314

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.