MMsINC Database Search


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MMsINC code: MMs03374079

Type: Neutral
Formula: C₁₆H₁₈NO₂+

SMILES:

O(C(=O)c1ccc[n+](c1)Cc1ccccc1)C(C)C

InChI:

InChI=1/C16H18NO2/c1-13(2)19-16(18)15-9-6-10-17(12-15)11-14-7-4-3-5-8-14/h3-10,12-13H,11H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6686 kcal/mol

Physical Properties
Molecular Weight: 256.325 g/mol	logS: -2.80041	SlogP: 2.854	Reactive groups: 0

Topological Properties
Globularity: 0.0754632	Sterimol/B1: 2.53312	Sterimol/B2: 3.11491	Sterimol/B3: 4.63602
Sterimol/B4: 6.68974	Sterimol/L: 15.2899

Surface and Volume Properties
Accessible surface: 521.549	Positive charged surface: 338.423	Negative charged surface: 183.126	Volume: 268.375
Hydrophobic surface: 416.985	Hydrophilic surface: 104.564

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.