MMsINC Database Search


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

MMsINC code: MMs02927720

Type: Neutral
Formula: C₁₈H₂₀N₂O₄

SMILES:

o1nc(cc1-c1ccccc1)C(=O)N1CCC(CC1)C(OCC)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.0568 kcal/mol

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

Topological Properties
Globularity: 0.0325357	Sterimol/B1: 2.22472	Sterimol/B2: 3.08965	Sterimol/B3: 3.80278
Sterimol/B4: 7.75103	Sterimol/L: 19.2133

Surface and Volume Properties
Accessible surface: 602.56	Positive charged surface: 390.783	Negative charged surface: 211.777	Volume: 313.25
Hydrophobic surface: 491.01	Hydrophilic surface: 111.55

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

Ions/Tautomers related molecules: no related molecules available.