MMsINC Database Search


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MMsINC code: MMs00431587

Type: Neutral
Formula: C₁₆H₁₈NO+

SMILES:

O(CC)c1ccccc1\C=C\c1cc[n+](cc1)C

InChI:

InChI=1/C16H18NO/c1-3-18-16-7-5-4-6-15(16)9-8-14-10-12-17(2)13-11-14/h4-13H,3H2,1-2H3/q+1/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.7346 kcal/mol

Physical Properties
Molecular Weight: 240.326 g/mol	logS: -2.93468	SlogP: 3.4394	Reactive groups: 0

Topological Properties
Globularity: 0.00921478	Sterimol/B1: 2.07924	Sterimol/B2: 2.37848	Sterimol/B3: 2.51489
Sterimol/B4: 8.93633	Sterimol/L: 14.8202

Surface and Volume Properties
Accessible surface: 515.76	Positive charged surface: 367.676	Negative charged surface: 148.084	Volume: 261.125
Hydrophobic surface: 432.151	Hydrophilic surface: 83.609

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.