MMsINC Database Search


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MMsINC code: MMs03251703

Type: Neutral
Formula: C₁₅H₁₈NO₂+

SMILES:

O(C)c1cc([n+](OCc2ccccc2)c(c1)C)C

InChI:

InChI=1/C15H18NO2/c1-12-9-15(17-3)10-13(2)16(12)18-11-14-7-5-4-6-8-14/h4-10H,11H2,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.1324 kcal/mol

Physical Properties
Molecular Weight: 244.314 g/mol	logS: -2.5742	SlogP: 2.49474	Reactive groups: 0

Topological Properties
Globularity: 0.0249621	Sterimol/B1: 2.32234	Sterimol/B2: 2.60471	Sterimol/B3: 3.09441
Sterimol/B4: 7.07144	Sterimol/L: 16.1797

Surface and Volume Properties
Accessible surface: 489.22	Positive charged surface: 321.878	Negative charged surface: 167.342	Volume: 255.375
Hydrophobic surface: 462.265	Hydrophilic surface: 26.955

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.