MMsINC Database Search


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MMsINC code: MMs02194129

Type: Neutral
Formula: C₁₈H₁₈NO+

SMILES:

o1c(c([n+](CC)c1C)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C18H18NO/c1-3-19-14(2)20-18(16-12-8-5-9-13-16)17(19)15-10-6-4-7-11-15/h4-13H,3H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7248 kcal/mol

Physical Properties
Molecular Weight: 264.348 g/mol	logS: -5.17889	SlogP: 4.49582	Reactive groups: 0

Topological Properties
Globularity: 0.142646	Sterimol/B1: 2.22008	Sterimol/B2: 4.4797	Sterimol/B3: 5.6263
Sterimol/B4: 6.04431	Sterimol/L: 12.9698

Surface and Volume Properties
Accessible surface: 511.012	Positive charged surface: 323.548	Negative charged surface: 187.464	Volume: 278
Hydrophobic surface: 460.42	Hydrophilic surface: 50.592

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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.