MMsINC Database Search


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

MMsINC code: MMs03328128

Type: Neutral
Formula: C₂₂H₂₀N₂O₅

SMILES:

O1C2=CC(=O)C(=CC2=C(O)C(c2nc3c(n2C)cccc3)=C1C(OCC)=O)CC

InChI:

InChI=1/C22H20N2O5/c1-4-12-10-13-17(11-16(12)25)29-20(22(27)28-5-2)18(19(13)26)21-23-14-8-6-7-9-15(14)24(21)3/h6-11,26H,4-5H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.1912 kcal/mol

Physical Properties
Molecular Weight: 392.411 g/mol	logS: -5.58926	SlogP: 3.852	Reactive groups: 1

Topological Properties
Globularity: 0.0871359	Sterimol/B1: 3.37474	Sterimol/B2: 3.70315	Sterimol/B3: 5.32019
Sterimol/B4: 8.90082	Sterimol/L: 16.8303

Surface and Volume Properties
Accessible surface: 662.34	Positive charged surface: 425.434	Negative charged surface: 232.101	Volume: 363.5
Hydrophobic surface: 503.944	Hydrophilic surface: 158.396

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.