MMsINC Database Search


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MMsINC code: MMs02947433

Type: Neutral
Formula: C₁₇H₁₇IN₂O

SMILES:

Ic1ccc(OCCCCn2c3c(nc2)cccc3)cc1

InChI:

InChI=1/C17H17IN2O/c18-14-7-9-15(10-8-14)21-12-4-3-11-20-13-19-16-5-1-2-6-17(16)20/h1-2,5-10,13H,3-4,11-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.6175 kcal/mol

Physical Properties
Molecular Weight: 392.24 g/mol	logS: -4.93837	SlogP: 4.7665	Reactive groups: 0

Topological Properties
Globularity: 0.058542	Sterimol/B1: 2.51189	Sterimol/B2: 3.15915	Sterimol/B3: 3.68874
Sterimol/B4: 5.98584	Sterimol/L: 18.8514

Surface and Volume Properties
Accessible surface: 588.744	Positive charged surface: 315.661	Negative charged surface: 273.083	Volume: 307.375
Hydrophobic surface: 552.782	Hydrophilic surface: 35.962

Pharmacophoric Properties
Hydrogen bond donors: 0	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.