MMsINC Database Search


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

MMsINC code: MMs00865842

Type: Neutral
Formula: C₁₇H₁₇IN₂O₃

SMILES:

Ic1cc(C)c(NC(=O)CNC(OCc2ccccc2)=O)cc1

InChI:

InChI=1/C17H17IN2O3/c1-12-9-14(18)7-8-15(12)20-16(21)10-19-17(22)23-11-13-5-3-2-4-6-13/h2-9H,10-11H2,1H3,(H,19,22)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.0617 kcal/mol

Physical Properties
Molecular Weight: 424.238 g/mol	logS: -4.75625	SlogP: 3.73092	Reactive groups: 0

Topological Properties
Globularity: 0.0315166	Sterimol/B1: 2.21877	Sterimol/B2: 3.57293	Sterimol/B3: 3.94895
Sterimol/B4: 7.39393	Sterimol/L: 20.0813

Surface and Volume Properties
Accessible surface: 629.571	Positive charged surface: 327.547	Negative charged surface: 302.024	Volume: 324.125
Hydrophobic surface: 521.584	Hydrophilic surface: 107.987

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.