MMsINC Database Search


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

MMsINC code: MMs00655776

Type: Neutral
Formula: C₂₀H₂₂N₂O₄

SMILES:

OC(=O)c1cc(NC(=O)c2cc(NC(=O)C(CC)CC)ccc2)ccc1

InChI:

InChI=1/C20H22N2O4/c1-3-13(4-2)18(23)21-16-9-5-7-14(11-16)19(24)22-17-10-6-8-15(12-17)20(25)26/h5-13H,3-4H2,1-2H3,(H,21,23)(H,22,24)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.8459 kcal/mol

Physical Properties
Molecular Weight: 354.406 g/mol	logS: -4.9677	SlogP: 4.0118	Reactive groups: 0

Topological Properties
Globularity: 0.0299802	Sterimol/B1: 3.09557	Sterimol/B2: 3.53324	Sterimol/B3: 5.12553
Sterimol/B4: 6.66135	Sterimol/L: 18.189

Surface and Volume Properties
Accessible surface: 642.242	Positive charged surface: 385.412	Negative charged surface: 256.83	Volume: 342.125
Hydrophobic surface: 438.221	Hydrophilic surface: 204.021

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs00655777
CHEMBRIDGE-ZINC01059953