MMsINC Database Search


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MMsINC code: MMs00281055

Type: Neutral
Formula: C₂₀H₁₆INO

SMILES:

Ic1ccccc1C(=O)NC(c1ccccc1)c1ccccc1

InChI:

InChI=1/C20H16INO/c21-18-14-8-7-13-17(18)20(23)22-19(15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-14,19H,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.3367 kcal/mol

Physical Properties
Molecular Weight: 413.258 g/mol	logS: -6.05833	SlogP: 4.9061	Reactive groups: 0

Topological Properties
Globularity: 0.185192	Sterimol/B1: 2.37914	Sterimol/B2: 3.22412	Sterimol/B3: 6.17973
Sterimol/B4: 9.04399	Sterimol/L: 13.8535

Surface and Volume Properties
Accessible surface: 585.694	Positive charged surface: 266.557	Negative charged surface: 319.137	Volume: 326.75
Hydrophobic surface: 570.544	Hydrophilic surface: 15.15

Pharmacophoric Properties
Hydrogen bond donors: 1	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.