MMsINC Database Search


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MMsINC code: MMs02754507

Type: Neutral
Formula: C₁₃H₁₇IN₂O

SMILES:

Ic1ccc(NC(=O)NC2CCCCC2)cc1

InChI:

InChI=1/C13H17IN2O/c14-10-6-8-12(9-7-10)16-13(17)15-11-4-2-1-3-5-11/h6-9,11H,1-5H2,(H2,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.6387 kcal/mol

Physical Properties
Molecular Weight: 344.196 g/mol	logS: -3.89085	SlogP: 3.7454	Reactive groups: 0

Topological Properties
Globularity: 0.0705424	Sterimol/B1: 2.41053	Sterimol/B2: 2.88975	Sterimol/B3: 3.98016
Sterimol/B4: 5.05257	Sterimol/L: 16.6905

Surface and Volume Properties
Accessible surface: 507.712	Positive charged surface: 296.687	Negative charged surface: 211.025	Volume: 258.25
Hydrophobic surface: 449.99	Hydrophilic surface: 57.722

Pharmacophoric Properties
Hydrogen bond donors: 2	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.