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MMsINC code: MMs02146869

Type: Ionized
Formula: C₁₂H₁₆IN₂O+

SMILES:

Ic1ccc(NC(=O)C[NH+]2CCCC2)cc1

InChI:

InChI=1/C12H15IN2O/c13-10-3-5-11(6-4-10)14-12(16)9-15-7-1-2-8-15/h3-6H,1-2,7-9H2,(H,14,16)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.5018 kcal/mol

Physical Properties
Molecular Weight: 331.177 g/mol	logS: -3.00437	SlogP: 0.9084	Reactive groups: 0

Topological Properties
Globularity: 0.0523712	Sterimol/B1: 2.50057	Sterimol/B2: 2.92809	Sterimol/B3: 3.6892
Sterimol/B4: 5.07845	Sterimol/L: 16.7809

Surface and Volume Properties
Accessible surface: 489.556	Positive charged surface: 292.764	Negative charged surface: 196.792	Volume: 248.5
Hydrophobic surface: 426.18	Hydrophilic surface: 63.376

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs02146868
MAYBRIDGE-ZINC00172846