MMsINC Database Search


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MMsINC code: MMs00125164

Type: Neutral
Formula: C₁₆H₁₈NO₂+

SMILES:

O(C)c1cc(ccc1OC)\C=C\c1cc[n+](cc1)C

InChI:

InChI=1/C16H18NO2/c1-17-10-8-13(9-11-17)4-5-14-6-7-15(18-2)16(12-14)19-3/h4-12H,1-3H3/q+1/b5-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.8203 kcal/mol

Physical Properties
Molecular Weight: 256.325 g/mol	logS: -2.9713	SlogP: 3.0579	Reactive groups: 0

Topological Properties
Globularity: 0.00717548	Sterimol/B1: 2.37742	Sterimol/B2: 2.51329	Sterimol/B3: 4.28105
Sterimol/B4: 5.23684	Sterimol/L: 16.9652

Surface and Volume Properties
Accessible surface: 527.397	Positive charged surface: 410.712	Negative charged surface: 116.685	Volume: 267.25
Hydrophobic surface: 450.661	Hydrophilic surface: 76.736

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.