MMsINC Database Search


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

MMsINC code: MMs01320795

Type: Neutral
Formula: C₁₉H₂₀N₂O₄

SMILES:

O(C(=O)CNC(=O)c1ccccc1)CC(=O)NCCc1ccccc1

InChI:

InChI=1/C19H20N2O4/c22-17(20-12-11-15-7-3-1-4-8-15)14-25-18(23)13-21-19(24)16-9-5-2-6-10-16/h1-10H,11-14H2,(H,20,22)(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4272 kcal/mol

Physical Properties
Molecular Weight: 340.379 g/mol	logS: -3.94112	SlogP: 1.31847	Reactive groups: 1

Topological Properties
Globularity: 0.0170236	Sterimol/B1: 3.38141	Sterimol/B2: 3.61713	Sterimol/B3: 3.61906
Sterimol/B4: 4.8857	Sterimol/L: 23.227

Surface and Volume Properties
Accessible surface: 659.707	Positive charged surface: 394.777	Negative charged surface: 264.929	Volume: 329.625
Hydrophobic surface: 513.735	Hydrophilic surface: 145.972

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.