MMsINC Database Search


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

MMsINC code: MMs02108829

Type: Neutral
Formula: C₂₂H₂₀N₂O₄

SMILES:

O(c1ccc(NC(=O)c2cccnc2CC(OCC)=O)cc1)c1ccccc1

InChI:

InChI=1/C22H20N2O4/c1-2-27-21(25)15-20-19(9-6-14-23-20)22(26)24-16-10-12-18(13-11-16)28-17-7-4-3-5-8-17/h3-14H,2,15H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.29 kcal/mol

Physical Properties
Molecular Weight: 376.412 g/mol	logS: -4.80277	SlogP: 4.23177	Reactive groups: 1

Topological Properties
Globularity: 0.0578927	Sterimol/B1: 2.1336	Sterimol/B2: 3.64025	Sterimol/B3: 4.06787
Sterimol/B4: 10.8102	Sterimol/L: 18.1785

Surface and Volume Properties
Accessible surface: 660.82	Positive charged surface: 419.801	Negative charged surface: 241.02	Volume: 360.875
Hydrophobic surface: 573.806	Hydrophilic surface: 87.014

Pharmacophoric Properties
Hydrogen bond donors: 1	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.