MMsINC Database Search


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MMsINC code: MMs02300373

Type: Neutral
Formula: C₁₃H₂₂NO₂+

SMILES:

O(C)c1cc(OC)cc(C)c1C[N+](C)(C)C

InChI:

InChI=1/C13H22NO2/c1-10-7-11(15-5)8-13(16-6)12(10)9-14(2,3)4/h7-8H,9H2,1-6H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.5997 kcal/mol

Physical Properties
Molecular Weight: 224.324 g/mol	logS: -1.70063	SlogP: 2.48482	Reactive groups: 0

Topological Properties
Globularity: 0.115053	Sterimol/B1: 2.43208	Sterimol/B2: 2.51877	Sterimol/B3: 4.0155
Sterimol/B4: 8.02379	Sterimol/L: 12.8121

Surface and Volume Properties
Accessible surface: 447.962	Positive charged surface: 391.895	Negative charged surface: 56.0663	Volume: 240.5
Hydrophobic surface: 388.709	Hydrophilic surface: 59.253

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.