MMsINC Database Search


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MMsINC code: MMs02903904

Type: Neutral
Formula: C₁₀H₁₆NO+

SMILES:

OCc1ccc([N+](C)(C)C)cc1

InChI:

InChI=1/C10H16NO/c1-11(2,3)10-6-4-9(8-12)5-7-10/h4-7,12H,8H2,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.5998 kcal/mol

Physical Properties
Molecular Weight: 166.244 g/mol	logS: -0.95293	SlogP: 1.642	Reactive groups: 0

Topological Properties
Globularity: 0.116451	Sterimol/B1: 2.39337	Sterimol/B2: 2.92337	Sterimol/B3: 4.31202
Sterimol/B4: 4.75009	Sterimol/L: 11.6074

Surface and Volume Properties
Accessible surface: 377.299	Positive charged surface: 304.727	Negative charged surface: 72.5722	Volume: 182
Hydrophobic surface: 260.977	Hydrophilic surface: 116.322

Pharmacophoric Properties
Hydrogen bond donors: 1	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.