MMsINC Database Search


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

MMsINC code: MMs00532348

Type: Ionized
Formula: C₁₆H₂₂NO₂+

SMILES:

O(C(C#CC[NH+](CC)CC)c1ccccc1)C(=O)C

InChI:

InChI=1/C16H21NO2/c1-4-17(5-2)13-9-12-16(19-14(3)18)15-10-7-6-8-11-15/h6-8,10-11,16H,4-5,13H2,1-3H3/p+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.9843 kcal/mol

Physical Properties
Molecular Weight: 260.357 g/mol	logS: -3.23013	SlogP: 1.31441	Reactive groups: 0

Topological Properties
Globularity: 0.154877	Sterimol/B1: 2.85365	Sterimol/B2: 4.97992	Sterimol/B3: 5.44178
Sterimol/B4: 6.54285	Sterimol/L: 13.1722

Surface and Volume Properties
Accessible surface: 564.357	Positive charged surface: 374.558	Negative charged surface: 189.799	Volume: 290.625
Hydrophobic surface: 440.146	Hydrophilic surface: 124.211

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs00532347
CHEMBLOCK-ZINC02495857