MMsINC Database Search


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

MMsINC code: MMs00805533

Type: Neutral
Formula: C₁₇H₁₈INO₂

SMILES:

Ic1ccccc1C(=O)NC(C)c1ccc(OCC)cc1

InChI:

InChI=1/C17H18INO2/c1-3-21-14-10-8-13(9-11-14)12(2)19-17(20)15-6-4-5-7-16(15)18/h4-12H,3H2,1-2H3,(H,19,20)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.497 kcal/mol

Physical Properties
Molecular Weight: 395.24 g/mol	logS: -4.99523	SlogP: 4.2764	Reactive groups: 0

Topological Properties
Globularity: 0.0465575	Sterimol/B1: 3.26167	Sterimol/B2: 3.3845	Sterimol/B3: 3.9659
Sterimol/B4: 6.56706	Sterimol/L: 17.0908

Surface and Volume Properties
Accessible surface: 582.8	Positive charged surface: 309.735	Negative charged surface: 273.065	Volume: 308.625
Hydrophobic surface: 514	Hydrophilic surface: 68.8

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.