MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00819817

Type: Ionized
Formula: C₁₆H₂₄NO₂+

SMILES:

O(CC[NH+](CC=C)CC=C)c1ccc(cc1OC)C

InChI:

InChI=1/C16H23NO2/c1-5-9-17(10-6-2)11-12-19-15-8-7-14(3)13-16(15)18-4/h5-8,13H,1-2,9-12H2,3-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.4546 kcal/mol

Physical Properties
Molecular Weight: 262.373 g/mol	logS: -2.82552	SlogP: 1.63932	Reactive groups: 0

Topological Properties
Globularity: 0.167875	Sterimol/B1: 3.05486	Sterimol/B2: 3.75141	Sterimol/B3: 4.47919
Sterimol/B4: 6.43874	Sterimol/L: 14.3143

Surface and Volume Properties
Accessible surface: 506.97	Positive charged surface: 371.591	Negative charged surface: 135.379	Volume: 295.25
Hydrophobic surface: 417.508	Hydrophilic surface: 89.462

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:

MMs00819816
CHEMBRIDGE-ZINC04986029