MMsINC Database Search


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

MMsINC code: MMs03567739

Type: Neutral
Formula: C₂₀H₂₄N₂O₄

SMILES:

O(CC)c1cc(ccc1OCC)C(=O)NNC(=O)CCc1ccccc1

InChI:

InChI=1/C20H24N2O4/c1-3-25-17-12-11-16(14-18(17)26-4-2)20(24)22-21-19(23)13-10-15-8-6-5-7-9-15/h5-9,11-12,14H,3-4,10,13H2,1-2H3,(H,21,23)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.6684 kcal/mol

Physical Properties
Molecular Weight: 356.422 g/mol	logS: -4.28197	SlogP: 2.87777	Reactive groups: 0

Topological Properties
Globularity: 0.0204745	Sterimol/B1: 2.56881	Sterimol/B2: 3.61773	Sterimol/B3: 3.61796
Sterimol/B4: 9.24303	Sterimol/L: 21.1293

Surface and Volume Properties
Accessible surface: 692.122	Positive charged surface: 448.065	Negative charged surface: 244.056	Volume: 353.5
Hydrophobic surface: 532.39	Hydrophilic surface: 159.732

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.