MMsINC Database Search


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

MMsINC code: MMs01685880

Type: Neutral
Formula: C₂₂H₂₄N₂O₄

SMILES:

o1c2c(cccc2)c(COc2ccccc2)c1C(=O)NCCN1CCOCC1

InChI:

InChI=1/C22H24N2O4/c25-22(23-10-11-24-12-14-26-15-13-24)21-19(16-27-17-6-2-1-3-7-17)18-8-4-5-9-20(18)28-21/h1-9H,10-16H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.781 kcal/mol

Physical Properties
Molecular Weight: 380.444 g/mol	logS: -5.13691	SlogP: 3.3402	Reactive groups: 0

Topological Properties
Globularity: 0.0445481	Sterimol/B1: 2.48659	Sterimol/B2: 3.58613	Sterimol/B3: 3.90224
Sterimol/B4: 12.1937	Sterimol/L: 17.2661

Surface and Volume Properties
Accessible surface: 694.239	Positive charged surface: 476.545	Negative charged surface: 211.989	Volume: 370.625
Hydrophobic surface: 622.019	Hydrophilic surface: 72.22

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs01685881
ENAMINE-ZINC06609004