MMsINC Database Search


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

MMsINC code: MMs02702940

Type: Ionized
Formula: C₁₈H₂₂NO₂-

SMILES:

O=C([O-])CCc1n(CC(C)C)c(cc1)-c1ccc(cc1)C

InChI:

InChI=1/C18H23NO2/c1-13(2)12-19-16(9-11-18(20)21)8-10-17(19)15-6-4-14(3)5-7-15/h4-8,10,13H,9,11-12H2,1-3H3,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.4254 kcal/mol

Physical Properties
Molecular Weight: 284.379 g/mol	logS: -3.64812	SlogP: 3.06839	Reactive groups: 0

Topological Properties
Globularity: 0.150479	Sterimol/B1: 3.58979	Sterimol/B2: 4.35946	Sterimol/B3: 4.55005
Sterimol/B4: 5.64103	Sterimol/L: 15.5326

Surface and Volume Properties
Accessible surface: 550.349	Positive charged surface: 339.34	Negative charged surface: 211.008	Volume: 302.875
Hydrophobic surface: 417.721	Hydrophilic surface: 132.628

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	Basic groups: 0
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:

MMs02702939
PUBCHEM-ZINC00559552