MMsINC Database Search


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

MMsINC code: MMs01334516

Type: Neutral
Formula: C₁₆H₂₂N₂O₃

SMILES:

O(C(=O)c1ccc(NCC(=O)N2CCCCCC2)cc1)C

InChI:

InChI=1/C16H22N2O3/c1-21-16(20)13-6-8-14(9-7-13)17-12-15(19)18-10-4-2-3-5-11-18/h6-9,17H,2-5,10-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.8575 kcal/mol

Physical Properties
Molecular Weight: 290.363 g/mol	logS: -2.58557	SlogP: 2.2877	Reactive groups: 0

Topological Properties
Globularity: 0.0360962	Sterimol/B1: 2.96917	Sterimol/B2: 3.29109	Sterimol/B3: 3.69997
Sterimol/B4: 6.12557	Sterimol/L: 17.2498

Surface and Volume Properties
Accessible surface: 548.559	Positive charged surface: 403.415	Negative charged surface: 145.144	Volume: 292
Hydrophobic surface: 464.109	Hydrophilic surface: 84.45

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.