MMsINC Database Search


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

MMsINC code: MMs01636718

Type: Neutral
Formula: C₂₀H₂₄N₂O₅

SMILES:

O(C(C)C)c1ccc(cc1OC)C(=O)NNC(=O)Cc1ccccc1OC

InChI:

InChI=1/C20H24N2O5/c1-13(2)27-17-10-9-15(11-18(17)26-4)20(24)22-21-19(23)12-14-7-5-6-8-16(14)25-3/h5-11,13H,12H2,1-4H3,(H,21,23)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.854 kcal/mol

Physical Properties
Molecular Weight: 372.421 g/mol	logS: -4.45043	SlogP: 2.49467	Reactive groups: 0

Topological Properties
Globularity: 0.0669413	Sterimol/B1: 2.57204	Sterimol/B2: 3.25872	Sterimol/B3: 6.44136
Sterimol/B4: 8.16169	Sterimol/L: 18.7911

Surface and Volume Properties
Accessible surface: 683.848	Positive charged surface: 477.766	Negative charged surface: 206.082	Volume: 358.5
Hydrophobic surface: 530.486	Hydrophilic surface: 153.362

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.