MMsINC Database Search


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MMsINC code: MMs01360521

Type: Neutral
Formula: C₁₆H₁₈NO₂+

SMILES:

O(CC)c1ccc(cc1)C(=O)C[n+]1ccccc1C

InChI:

InChI=1/C16H18NO2/c1-3-19-15-9-7-14(8-10-15)16(18)12-17-11-5-4-6-13(17)2/h4-11H,3,12H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5024 kcal/mol

Physical Properties
Molecular Weight: 256.325 g/mol	logS: -2.78659	SlogP: 2.83052	Reactive groups: 0

Topological Properties
Globularity: 0.0679875	Sterimol/B1: 2.61771	Sterimol/B2: 4.11662	Sterimol/B3: 4.22609
Sterimol/B4: 4.66263	Sterimol/L: 17.1687

Surface and Volume Properties
Accessible surface: 511.64	Positive charged surface: 328.416	Negative charged surface: 183.224	Volume: 265.625
Hydrophobic surface: 437.418	Hydrophilic surface: 74.222

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.