MMsINC Database Search


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MMsINC code: MMs01779539

Type: Neutral
Formula: C₂₂H₂₈NO+

SMILES:

O=C(C[n+]1ccccc1)c1cc(cc2c1CCC2(C)C)C(C)(C)C

InChI:

InChI=1/C22H28NO/c1-21(2,3)16-13-18(17-9-10-22(4,5)19(17)14-16)20(24)15-23-11-7-6-8-12-23/h6-8,11-14H,9-10,15H2,1-5H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.994 kcal/mol

Physical Properties
Molecular Weight: 322.472 g/mol	logS: -6.50665	SlogP: 4.64467	Reactive groups: 0

Topological Properties
Globularity: 0.107163	Sterimol/B1: 2.61127	Sterimol/B2: 3.45723	Sterimol/B3: 4.65183
Sterimol/B4: 8.63129	Sterimol/L: 15.1824

Surface and Volume Properties
Accessible surface: 604.141	Positive charged surface: 424.565	Negative charged surface: 179.575	Volume: 350.625
Hydrophobic surface: 470.2	Hydrophilic surface: 133.941

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.