MMsINC Database Search


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MMsINC code: MMs00431590

Type: Neutral
Formula: C₁₆H₁₈NO+

SMILES:

O(CC)c1ccc(cc1)\C=C\c1cc[n+](cc1)C

InChI:

InChI=1/C16H18NO/c1-3-18-16-8-6-14(7-9-16)4-5-15-10-12-17(2)13-11-15/h4-13H,3H2,1-2H3/q+1/b5-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1524 kcal/mol

Physical Properties
Molecular Weight: 240.326 g/mol	logS: -3.24813	SlogP: 3.4394	Reactive groups: 0

Topological Properties
Globularity: 0.00596445	Sterimol/B1: 2.37543	Sterimol/B2: 2.51121	Sterimol/B3: 3.36827
Sterimol/B4: 4.91882	Sterimol/L: 18.0476

Surface and Volume Properties
Accessible surface: 518.65	Positive charged surface: 365.006	Negative charged surface: 153.644	Volume: 261.375
Hydrophobic surface: 431.254	Hydrophilic surface: 87.396

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.