MMsINC Database Search


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MMsINC code: MMs03169442

Type: Neutral
Formula: C₁₆H₁₈NO+

SMILES:

O(CC)c1ccccc1\C=C\c1[n+](cccc1)C

InChI:

InChI=1/C16H18NO/c1-3-18-16-10-5-4-8-14(16)11-12-15-9-6-7-13-17(15)2/h4-13H,3H2,1-2H3/q+1/b12-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.5454 kcal/mol

Physical Properties
Molecular Weight: 240.326 g/mol	logS: -2.77415	SlogP: 3.4394	Reactive groups: 0

Topological Properties
Globularity: 0.0116019	Sterimol/B1: 2.09383	Sterimol/B2: 2.40005	Sterimol/B3: 2.49859
Sterimol/B4: 8.67185	Sterimol/L: 13.6564

Surface and Volume Properties
Accessible surface: 508.536	Positive charged surface: 344.445	Negative charged surface: 164.092	Volume: 259.125
Hydrophobic surface: 438.698	Hydrophilic surface: 69.838

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.