MMsINC Database Search


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MMsINC code: MMs01223394

Type: Neutral
Formula: C₁₆H₁₈NO+

SMILES:

O=C(c1ccc([N+](C)(C)C)cc1)c1ccccc1

InChI:

InChI=1/C16H18NO/c1-17(2,3)15-11-9-14(10-12-15)16(18)13-7-5-4-6-8-13/h4-12H,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.225 kcal/mol

Physical Properties
Molecular Weight: 240.326 g/mol	logS: -3.25472	SlogP: 3.1143	Reactive groups: 0

Topological Properties
Globularity: 0.0562815	Sterimol/B1: 2.52125	Sterimol/B2: 3.81292	Sterimol/B3: 4.24843
Sterimol/B4: 4.77975	Sterimol/L: 14.6843

Surface and Volume Properties
Accessible surface: 471.554	Positive charged surface: 320.217	Negative charged surface: 151.337	Volume: 254
Hydrophobic surface: 387.215	Hydrophilic surface: 84.339

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.