MMsINC Database Search


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

MMsINC code: MMs01481500

Type: Neutral
Formula: C₂₂H₂₀N₂O₄

SMILES:

O(C)c1ccc(cc1NC(=O)C(OC(=O)c1ccncc1)c1ccccc1)C

InChI:

InChI=1/C22H20N2O4/c1-15-8-9-19(27-2)18(14-15)24-21(25)20(16-6-4-3-5-7-16)28-22(26)17-10-12-23-13-11-17/h3-14,20H,1-2H3,(H,24,25)/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.813 kcal/mol

Physical Properties
Molecular Weight: 376.412 g/mol	logS: -4.7971	SlogP: 4.03092	Reactive groups: 0

Topological Properties
Globularity: 0.173409	Sterimol/B1: 2.41976	Sterimol/B2: 3.34442	Sterimol/B3: 6.53
Sterimol/B4: 9.60277	Sterimol/L: 16.5265

Surface and Volume Properties
Accessible surface: 665.235	Positive charged surface: 441.942	Negative charged surface: 223.293	Volume: 361
Hydrophobic surface: 587.292	Hydrophilic surface: 77.943

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.