MMsINC Database Search


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

MMsINC code: MMs00371494

Type: Neutral
Formula: C₁₃H₁₈N₂O₂

SMILES:

OC(=O)c1cc(N)c(NC2CCCCC2)cc1

InChI:

InChI=1/C13H18N2O2/c14-11-8-9(13(16)17)6-7-12(11)15-10-4-2-1-3-5-10/h6-8,10,15H,1-5,14H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.5476 kcal/mol

Physical Properties
Molecular Weight: 234.299 g/mol	logS: -2.34276	SlogP: 2.7116	Reactive groups: 0

Topological Properties
Globularity: 0.0646891	Sterimol/B1: 2.76077	Sterimol/B2: 2.93565	Sterimol/B3: 3.56878
Sterimol/B4: 6.02132	Sterimol/L: 14.1756

Surface and Volume Properties
Accessible surface: 454.626	Positive charged surface: 319.551	Negative charged surface: 135.075	Volume: 232.875
Hydrophobic surface: 300.985	Hydrophilic surface: 153.641

Pharmacophoric Properties
Hydrogen bond donors: 4	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

search links for this molecule:

Ions/Tautomers related molecules

MMs00371495
ASINEX-ZINC04798252