MMsINC Database Search


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

MMsINC code: MMs03276730

Type: Neutral
Formula: C₁₈H₁₈N₂O₄

SMILES:

O(C(=O)c1ccccc1NC(=O)c1ccccc1NC(=O)C)CC

InChI:

InChI=1/C18H18N2O4/c1-3-24-18(23)14-9-5-7-11-16(14)20-17(22)13-8-4-6-10-15(13)19-12(2)21/h4-11H,3H2,1-2H3,(H,19,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.678 kcal/mol

Physical Properties
Molecular Weight: 326.352 g/mol	logS: -4.27326	SlogP: 3.074	Reactive groups: 0

Topological Properties
Globularity: 0.0388957	Sterimol/B1: 2.66785	Sterimol/B2: 3.79482	Sterimol/B3: 4.30568
Sterimol/B4: 7.5253	Sterimol/L: 16.5465

Surface and Volume Properties
Accessible surface: 595.005	Positive charged surface: 368.728	Negative charged surface: 226.277	Volume: 308.375
Hydrophobic surface: 482.511	Hydrophilic surface: 112.494

Pharmacophoric Properties
Hydrogen bond donors: 2	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.