MMsINC Database Search


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MMsINC code: MMs00818516

Type: Neutral
Formula: C₁₅H₁₆INO₂

SMILES:

Ic1cc(cc(OC)c1O)CNc1ccccc1C

InChI:

InChI=1/C15H16INO2/c1-10-5-3-4-6-13(10)17-9-11-7-12(16)15(18)14(8-11)19-2/h3-8,17-18H,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.4785 kcal/mol

Physical Properties
Molecular Weight: 369.202 g/mol	logS: -3.78966	SlogP: 4.19232	Reactive groups: 0

Topological Properties
Globularity: 0.149252	Sterimol/B1: 2.13652	Sterimol/B2: 5.01309	Sterimol/B3: 6.28354
Sterimol/B4: 6.46973	Sterimol/L: 14.7595

Surface and Volume Properties
Accessible surface: 543.731	Positive charged surface: 307.276	Negative charged surface: 236.454	Volume: 280.25
Hydrophobic surface: 485.548	Hydrophilic surface: 58.183

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

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Ions/Tautomers related molecules: no related molecules available.