MMsINC Database Search


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MMsINC code: MMs00258936

Type: Ionized
Formula: C₁₅H₂₀NO₂+

SMILES:

O1CC[NH+](CC1)CC#CCOCc1ccccc1

InChI:

InChI=1/C15H19NO2/c1-2-6-15(7-3-1)14-18-11-5-4-8-16-9-12-17-13-10-16/h1-3,6-7H,8-14H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.4134 kcal/mol

Physical Properties
Molecular Weight: 246.33 g/mol	logS: -2.5943	SlogP: 0.388108	Reactive groups: 0

Topological Properties
Globularity: 0.114439	Sterimol/B1: 2.45363	Sterimol/B2: 3.47051	Sterimol/B3: 4.37529
Sterimol/B4: 7.16304	Sterimol/L: 13.5534

Surface and Volume Properties
Accessible surface: 545.737	Positive charged surface: 400.978	Negative charged surface: 144.759	Volume: 264.125
Hydrophobic surface: 448.516	Hydrophilic surface: 97.221

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs00258935
ASINEX-ZINC01833858