MMsINC Database Search


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

MMsINC code: MMs00748156

Type: Neutral
Formula: C₁₆H₂₄N₂O₃

SMILES:

O(C(C)C)CCCNC(=O)C(=O)NCCc1ccccc1

InChI:

InChI=1/C16H24N2O3/c1-13(2)21-12-6-10-17-15(19)16(20)18-11-9-14-7-4-3-5-8-14/h3-5,7-8,13H,6,9-12H2,1-2H3,(H,17,19)(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.6078 kcal/mol

Physical Properties
Molecular Weight: 292.379 g/mol	logS: -2.76388	SlogP: 1.27657	Reactive groups: 0

Topological Properties
Globularity: 0.0241626	Sterimol/B1: 2.51975	Sterimol/B2: 2.62555	Sterimol/B3: 4.0589
Sterimol/B4: 4.79314	Sterimol/L: 21.8124

Surface and Volume Properties
Accessible surface: 620.072	Positive charged surface: 424.692	Negative charged surface: 195.38	Volume: 303.5
Hydrophobic surface: 466.976	Hydrophilic surface: 153.096

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.