MMsINC Database Search


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

MMsINC code: MMs01580951

Type: Neutral
Formula: C₁₈H₂₀N₂O₄

SMILES:

O(CC(=O)NCC(=O)NCc1ccc(OC)cc1)c1ccccc1

InChI:

InChI=1/C18H20N2O4/c1-23-15-9-7-14(8-10-15)11-19-17(21)12-20-18(22)13-24-16-5-3-2-4-6-16/h2-10H,11-13H2,1H3,(H,19,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.3033 kcal/mol

Physical Properties
Molecular Weight: 328.368 g/mol	logS: -3.59868	SlogP: 1.773	Reactive groups: 0

Topological Properties
Globularity: 0.0215141	Sterimol/B1: 2.74982	Sterimol/B2: 2.96217	Sterimol/B3: 4.46266
Sterimol/B4: 5.07271	Sterimol/L: 22.8562

Surface and Volume Properties
Accessible surface: 640.084	Positive charged surface: 420.385	Negative charged surface: 219.699	Volume: 318.25
Hydrophobic surface: 506.942	Hydrophilic surface: 133.142

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.