MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03858427

Type: Neutral
Formula: C₁₃H₁₉IN₂O

SMILES:

Ic1cc(NC(=O)N(CCCCC)C)ccc1

InChI:

InChI=1/C13H19IN2O/c1-3-4-5-9-16(2)13(17)15-12-8-6-7-11(14)10-12/h6-8,10H,3-5,9H2,1-2H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.7708 kcal/mol

Physical Properties
Molecular Weight: 346.212 g/mol	logS: -3.87314	SlogP: 3.9451	Reactive groups: 0

Topological Properties
Globularity: 0.0331783	Sterimol/B1: 2.92113	Sterimol/B2: 3.19099	Sterimol/B3: 3.52378
Sterimol/B4: 6.09741	Sterimol/L: 17.7679

Surface and Volume Properties
Accessible surface: 539.703	Positive charged surface: 328.392	Negative charged surface: 211.311	Volume: 272.5
Hydrophobic surface: 487.658	Hydrophilic surface: 52.045

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.