MMsINC Database Search


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

MMsINC code: MMs00142880

Type: Neutral
Formula: C₂₂H₂₀N₂O₅

SMILES:

OC=1c2c(N(CC=C)C(=O)C=1C(=O)Nc1ccccc1C(OCC)=O)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.762 kcal/mol

Physical Properties
Molecular Weight: 392.411 g/mol	logS: -4.99447	SlogP: 3.3037	Reactive groups: 0

Topological Properties
Globularity: 0.170618	Sterimol/B1: 2.45022	Sterimol/B2: 3.74076	Sterimol/B3: 6.9106
Sterimol/B4: 8.96881	Sterimol/L: 16.1745

Surface and Volume Properties
Accessible surface: 659.248	Positive charged surface: 397.701	Negative charged surface: 261.547	Volume: 366.5
Hydrophobic surface: 472.366	Hydrophilic surface: 186.882

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.