MMsINC Database Search


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

MMsINC code: MMs01489827

Type: Neutral
Formula: C₂₀H₂₄N₂O₅

SMILES:

O=C1N(C2CCCCC2)C(=O)c2c1cc(cc2)C(OCC(=O)NC(C)C)=O

InChI:

InChI=1/C20H24N2O5/c1-12(2)21-17(23)11-27-20(26)13-8-9-15-16(10-13)19(25)22(18(15)24)14-6-4-3-5-7-14/h8-10,12,14H,3-7,11H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.384 kcal/mol

Physical Properties
Molecular Weight: 372.421 g/mol	logS: -4.61459	SlogP: 2.2967	Reactive groups: 0

Topological Properties
Globularity: 0.024429	Sterimol/B1: 2.86202	Sterimol/B2: 4.04159	Sterimol/B3: 4.05282
Sterimol/B4: 4.4229	Sterimol/L: 22.0603

Surface and Volume Properties
Accessible surface: 659.795	Positive charged surface: 440.17	Negative charged surface: 219.624	Volume: 353
Hydrophobic surface: 467.833	Hydrophilic surface: 191.962

Pharmacophoric Properties
Hydrogen bond donors: 1	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.