MMsINC Database Search


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

MMsINC code: MMs02562436

Type: Neutral
Formula: C₂₀H₂₄N₂O₃

SMILES:

O(CC(=O)N\N=C\c1ccc(OCCC)cc1)c1cc(ccc1)CC

InChI:

InChI=1/C20H24N2O3/c1-3-12-24-18-10-8-17(9-11-18)14-21-22-20(23)15-25-19-7-5-6-16(4-2)13-19/h5-11,13-14H,3-4,12,15H2,1-2H3,(H,22,23)/b21-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.012 kcal/mol

Physical Properties
Molecular Weight: 340.423 g/mol	logS: -5.18347	SlogP: 3.56687	Reactive groups: 0

Topological Properties
Globularity: 0.00763391	Sterimol/B1: 2.10543	Sterimol/B2: 2.42781	Sterimol/B3: 3.08238
Sterimol/B4: 7.78608	Sterimol/L: 22.5843

Surface and Volume Properties
Accessible surface: 690.346	Positive charged surface: 454.602	Negative charged surface: 235.744	Volume: 349.25
Hydrophobic surface: 543.961	Hydrophilic surface: 146.385

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: no related molecules available.