MMsINC Database Search


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

MMsINC code: MMs03700593

Type: Neutral
Formula: C₁₈H₂₁IN₂O₄

SMILES:

Ic1ccc(nc1)NC(=O)c1cc(OCC)c(OCC)c(OCC)c1

InChI:

InChI=1/C18H21IN2O4/c1-4-23-14-9-12(10-15(24-5-2)17(14)25-6-3)18(22)21-16-8-7-13(19)11-20-16/h7-11H,4-6H2,1-3H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.3763 kcal/mol

Physical Properties
Molecular Weight: 456.28 g/mol	logS: -4.53228	SlogP: 4.1346	Reactive groups: 0

Topological Properties
Globularity: 0.0244318	Sterimol/B1: 2.50027	Sterimol/B2: 2.51207	Sterimol/B3: 3.2961
Sterimol/B4: 11.5608	Sterimol/L: 18.8611

Surface and Volume Properties
Accessible surface: 682.991	Positive charged surface: 423.595	Negative charged surface: 259.397	Volume: 355.25
Hydrophobic surface: 547.253	Hydrophilic surface: 135.738

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.