MMsINC Database Search


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MMsINC code: MMs01820437

Type: Neutral
Formula: C₁₅H₂₄NO₂+

SMILES:

O(C(=O)c1ccccc1)CCC[N+](CC)(CC)C

InChI:

InChI=1/C15H24NO2/c1-4-16(3,5-2)12-9-13-18-15(17)14-10-7-6-8-11-14/h6-8,10-11H,4-5,9,12-13H2,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.5106 kcal/mol

Physical Properties
Molecular Weight: 250.362 g/mol	logS: -2.39031	SlogP: 2.7199	Reactive groups: 0

Topological Properties
Globularity: 0.066655	Sterimol/B1: 2.42756	Sterimol/B2: 3.80903	Sterimol/B3: 4.41643
Sterimol/B4: 5.97958	Sterimol/L: 17.0488

Surface and Volume Properties
Accessible surface: 519.122	Positive charged surface: 360.033	Negative charged surface: 159.089	Volume: 270.625
Hydrophobic surface: 411.071	Hydrophilic surface: 108.051

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.