MMsINC Database Search


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

MMsINC code: MMs01484436

Type: Neutral
Formula: C₂₂H₂₀N₂O₅

SMILES:

Oc1cc2c(cc1C(OCC(=O)Nc1ccc(cc1)C(=O)N(C)C)=O)cccc2

InChI:

InChI=1/C22H20N2O5/c1-24(2)21(27)14-7-9-17(10-8-14)23-20(26)13-29-22(28)18-11-15-5-3-4-6-16(15)12-19(18)25/h3-12,25H,13H2,1-2H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.001 kcal/mol

Physical Properties
Molecular Weight: 392.411 g/mol	logS: -5.31911	SlogP: 3.0427	Reactive groups: 0

Topological Properties
Globularity: 0.0220466	Sterimol/B1: 3.4821	Sterimol/B2: 3.75681	Sterimol/B3: 3.7697
Sterimol/B4: 6.94259	Sterimol/L: 20.6404

Surface and Volume Properties
Accessible surface: 682.008	Positive charged surface: 437.775	Negative charged surface: 233.338	Volume: 364.75
Hydrophobic surface: 525.712	Hydrophilic surface: 156.296

Pharmacophoric Properties
Hydrogen bond donors: 2	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.