MMsINC Database Search


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

MMsINC code: MMs01468915

Type: Neutral
Formula: C₁₇H₂₀N₂O₄

SMILES:

O1CCN(CC1)C(=O)COC(=O)CCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C17H20N2O4/c20-16(19-7-9-22-10-8-19)12-23-17(21)6-5-13-11-18-15-4-2-1-3-14(13)15/h1-4,11,18H,5-10,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.636 kcal/mol

Physical Properties
Molecular Weight: 316.357 g/mol	logS: -2.35796	SlogP: 1.50247	Reactive groups: 1

Topological Properties
Globularity: 0.0441457	Sterimol/B1: 2.47924	Sterimol/B2: 2.77782	Sterimol/B3: 4.14677
Sterimol/B4: 6.66425	Sterimol/L: 18.4881

Surface and Volume Properties
Accessible surface: 587.735	Positive charged surface: 405.921	Negative charged surface: 177.095	Volume: 301.75
Hydrophobic surface: 452.049	Hydrophilic surface: 135.686

Pharmacophoric Properties
Hydrogen bond donors: 1	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.