MMsINC Database Search


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

MMsINC code: MMs03268830

Type: Neutral
Formula: C₂₀H₂₂N₂O₄

SMILES:

O(Cc1ccccc1)C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)C

InChI:

InChI=1/C20H22N2O4/c1-15(23)18(12-16-8-4-2-5-9-16)22-19(24)13-21-20(25)26-14-17-10-6-3-7-11-17/h2-11,18H,12-14H2,1H3,(H,21,25)(H,22,24)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.3815 kcal/mol

Physical Properties
Molecular Weight: 354.406 g/mol	logS: -3.94848	SlogP: 2.49567	Reactive groups: 0

Topological Properties
Globularity: 0.0633669	Sterimol/B1: 2.52989	Sterimol/B2: 3.01827	Sterimol/B3: 4.86791
Sterimol/B4: 9.7129	Sterimol/L: 17.7942

Surface and Volume Properties
Accessible surface: 666.91	Positive charged surface: 386.786	Negative charged surface: 280.124	Volume: 344.625
Hydrophobic surface: 530.389	Hydrophilic surface: 136.521

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.