MMsINC Database Search


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

MMsINC code: MMs01736899

Type: Neutral
Formula: C₁₉H₂₈NO₄+

SMILES:

O1c2c(OC1)cc1c(C([N+](CC1)(C)C)CC(=O)C(C)(C)C)c2OC

InChI:

InChI=1/C19H28NO4/c1-19(2,3)15(21)10-13-16-12(7-8-20(13,4)5)9-14-17(18(16)22-6)24-11-23-14/h9,13H,7-8,10-11H2,1-6H3/q+1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=167.555 kcal/mol

Physical Properties
Molecular Weight: 334.436 g/mol	logS: -2.14124	SlogP: 3.19827	Reactive groups: 1

Topological Properties
Globularity: 0.388326	Sterimol/B1: 2.24468	Sterimol/B2: 2.75947	Sterimol/B3: 7.00745
Sterimol/B4: 8.14401	Sterimol/L: 12.5265

Surface and Volume Properties
Accessible surface: 527.72	Positive charged surface: 424.635	Negative charged surface: 103.085	Volume: 327.375
Hydrophobic surface: 397.051	Hydrophilic surface: 130.669

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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:

Ions/Tautomers related molecules: no related molecules available.