MMsINC Database Search


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MMsINC code: MMs02841599

Type: Neutral
Formula: C₁₇H₂₀NO₂+

SMILES:

O(C(=O)c1ccc(cc1)C)c1cc([N+](C)(C)C)ccc1

InChI:

InChI=1/C17H20NO2/c1-13-8-10-14(11-9-13)17(19)20-16-7-5-6-15(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)=100.635 kcal/mol

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

Topological Properties
Globularity: 0.0644891	Sterimol/B1: 3.18277	Sterimol/B2: 3.33278	Sterimol/B3: 3.76794
Sterimol/B4: 5.87781	Sterimol/L: 16.4944

Surface and Volume Properties
Accessible surface: 533.755	Positive charged surface: 372.303	Negative charged surface: 161.451	Volume: 280.875
Hydrophobic surface: 450.2	Hydrophilic surface: 83.555

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.