MMsINC Database Search


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MMsINC code: MMs03762442

Type: Neutral
Formula: C₁₅H₁₈NO₂+

SMILES:

O(C)c1cc(c[n+](c1)Cc1ccccc1)C(O)C

InChI:

InChI=1/C15H18NO2/c1-12(17)14-8-15(18-2)11-16(10-14)9-13-6-4-3-5-7-13/h3-8,10-12,17H,9H2,1-2H3/q+1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.1273 kcal/mol

Physical Properties
Molecular Weight: 244.314 g/mol	logS: -1.91287	SlogP: 2.4462	Reactive groups: 0

Topological Properties
Globularity: 0.126389	Sterimol/B1: 3.01193	Sterimol/B2: 3.28515	Sterimol/B3: 4.10671
Sterimol/B4: 8.15357	Sterimol/L: 12.942

Surface and Volume Properties
Accessible surface: 484.789	Positive charged surface: 335.819	Negative charged surface: 148.969	Volume: 252.75
Hydrophobic surface: 388.563	Hydrophilic surface: 96.226

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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.