MMsINC Database Search


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MMsINC code: MMs00186245

Type: Neutral
Formula: C₁₆H₁₄INO

SMILES:

Ic1ccccc1C(=O)N1CCc2c(C1)cccc2

InChI:

InChI=1/C16H14INO/c17-15-8-4-3-7-14(15)16(19)18-10-9-12-5-1-2-6-13(12)11-18/h1-8H,9-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9292 kcal/mol

Physical Properties
Molecular Weight: 363.198 g/mol	logS: -4.36831	SlogP: 3.75607	Reactive groups: 0

Topological Properties
Globularity: 0.141966	Sterimol/B1: 3.48139	Sterimol/B2: 4.1702	Sterimol/B3: 4.54219
Sterimol/B4: 6.06425	Sterimol/L: 13.2547

Surface and Volume Properties
Accessible surface: 498.516	Positive charged surface: 249.283	Negative charged surface: 249.233	Volume: 271.5
Hydrophobic surface: 475.19	Hydrophilic surface: 23.326

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

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Ions/Tautomers related molecules: no related molecules available.