MMsINC Database Search


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

MMsINC code: MMs00727533

Type: Neutral
Formula: C₁₈H₂₀N₂O₄

SMILES:

O(CC(=O)Nc1ccccc1C(=O)NCCOC)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.451 kcal/mol

Physical Properties
Molecular Weight: 328.368 g/mol	logS: -3.72046	SlogP: 2.0803	Reactive groups: 0

Topological Properties
Globularity: 0.0182595	Sterimol/B1: 2.55186	Sterimol/B2: 2.98132	Sterimol/B3: 3.24289
Sterimol/B4: 8.21962	Sterimol/L: 19.3779

Surface and Volume Properties
Accessible surface: 623.412	Positive charged surface: 420.868	Negative charged surface: 202.544	Volume: 319
Hydrophobic surface: 539.505	Hydrophilic surface: 83.907

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.