MMsINC Database Search


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MMsINC code: MMs02275653

Type: Neutral
Formula: C₁₆H₁₈NO₂+

SMILES:

O1CCOC1(C)c1ccc[n+](c1)Cc1ccccc1

InChI:

InChI=1/C16H18NO2/c1-16(18-10-11-19-16)15-8-5-9-17(13-15)12-14-6-3-2-4-7-14/h2-9,13H,10-12H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.6112 kcal/mol

Physical Properties
Molecular Weight: 256.325 g/mol	logS: -2.55511	SlogP: 2.8198	Reactive groups: 0

Topological Properties
Globularity: 0.134515	Sterimol/B1: 2.56694	Sterimol/B2: 4.18806	Sterimol/B3: 4.76052
Sterimol/B4: 5.41537	Sterimol/L: 13.2099

Surface and Volume Properties
Accessible surface: 496.805	Positive charged surface: 351.266	Negative charged surface: 145.538	Volume: 262.375
Hydrophobic surface: 438.967	Hydrophilic surface: 57.838

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.