MMsINC Database Search


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

MMsINC code: MMs00853809

Type: Ionized
Formula: C₁₇H₂₀NO₂-

SMILES:

O=C([O-])CCc1n(CC(C)C)c(cc1)-c1ccccc1

InChI:

InChI=1/C17H21NO2/c1-13(2)12-18-15(9-11-17(19)20)8-10-16(18)14-6-4-3-5-7-14/h3-8,10,13H,9,11-12H2,1-2H3,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.6884 kcal/mol

Physical Properties
Molecular Weight: 270.352 g/mol	logS: -3.1742	SlogP: 2.75997	Reactive groups: 0

Topological Properties
Globularity: 0.159117	Sterimol/B1: 2.19643	Sterimol/B2: 3.56213	Sterimol/B3: 5.09381
Sterimol/B4: 6.78865	Sterimol/L: 15.0292

Surface and Volume Properties
Accessible surface: 516.347	Positive charged surface: 305.965	Negative charged surface: 210.382	Volume: 283.75
Hydrophobic surface: 384.944	Hydrophilic surface: 131.403

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:

MMs00853808
CHEMDIV-ZINC00470676