MMsINC Database Search


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MMsINC code: MMs02842717

Type: Neutral
Formula: C₁₇H₂₀NO₂+

SMILES:

O(C(=O)c1cc(ccc1)C)c1cc([N+](C)(C)C)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.49 kcal/mol

Physical Properties
Molecular Weight: 270.352 g/mol	logS: -3.76989	SlogP: 3.41092	Reactive groups: 0

Topological Properties
Globularity: 0.0885733	Sterimol/B1: 2.46444	Sterimol/B2: 4.03624	Sterimol/B3: 4.89375
Sterimol/B4: 5.48129	Sterimol/L: 15.8138

Surface and Volume Properties
Accessible surface: 531.431	Positive charged surface: 371.143	Negative charged surface: 160.288	Volume: 279.875
Hydrophobic surface: 451.216	Hydrophilic surface: 80.215

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.