MMsINC Database Search


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

MMsINC code: MMs00662957

Type: Neutral
Formula: C₁₆H₂₂N₂O₃

SMILES:

O1CCCC1CNC(=O)c1ccc(NC(=O)CCC)cc1

InChI:

InChI=1/C16H22N2O3/c1-2-4-15(19)18-13-8-6-12(7-9-13)16(20)17-11-14-5-3-10-21-14/h6-9,14H,2-5,10-11H2,1H3,(H,17,20)(H,18,19)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.9635 kcal/mol

Physical Properties
Molecular Weight: 290.363 g/mol	logS: -3.15247	SlogP: 2.334	Reactive groups: 0

Topological Properties
Globularity: 0.0224971	Sterimol/B1: 2.80972	Sterimol/B2: 2.96203	Sterimol/B3: 3.63624
Sterimol/B4: 6.82085	Sterimol/L: 19.0772

Surface and Volume Properties
Accessible surface: 580.447	Positive charged surface: 418.385	Negative charged surface: 162.062	Volume: 291.125
Hydrophobic surface: 462.81	Hydrophilic surface: 117.637

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.