MMsINC Database Search


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

MMsINC code: MMs00141087

Type: Neutral
Formula: C₁₈H₂₀N₂O₄

SMILES:

o1nc(cc1-c1ccccc1)C(=O)N1CC(CCC1)C(OCC)=O

InChI:

InChI=1/C18H20N2O4/c1-2-23-18(22)14-9-6-10-20(12-14)17(21)15-11-16(24-19-15)13-7-4-3-5-8-13/h3-5,7-8,11,14H,2,6,9-10,12H2,1H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5762 kcal/mol

Physical Properties
Molecular Weight: 328.368 g/mol	logS: -3.66371	SlogP: 2.7569	Reactive groups: 0

Topological Properties
Globularity: 0.0181403	Sterimol/B1: 1.99007	Sterimol/B2: 3.09397	Sterimol/B3: 3.13472
Sterimol/B4: 7.69308	Sterimol/L: 19.625

Surface and Volume Properties
Accessible surface: 602.261	Positive charged surface: 386.784	Negative charged surface: 215.477	Volume: 311.25
Hydrophobic surface: 492.436	Hydrophilic surface: 109.825

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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.