MMsINC Database Search


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MMsINC code: MMs00800714

Type: Neutral
Formula: C₁₆H₂₂N₂O₃

SMILES:

O1CCCC1CNC(=O)c1ccccc1NC(=O)CCC

InChI:

InChI=1/C16H22N2O3/c1-2-6-15(19)18-14-9-4-3-8-13(14)16(20)17-11-12-7-5-10-21-12/h3-4,8-9,12H,2,5-7,10-11H2,1H3,(H,17,20)(H,18,19)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3617 kcal/mol

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

Topological Properties
Globularity: 0.0309199	Sterimol/B1: 2.31546	Sterimol/B2: 3.34897	Sterimol/B3: 3.4556
Sterimol/B4: 8.90717	Sterimol/L: 17.493

Surface and Volume Properties
Accessible surface: 573.041	Positive charged surface: 410.309	Negative charged surface: 162.732	Volume: 289.5
Hydrophobic surface: 473.932	Hydrophilic surface: 99.109

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

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Ions/Tautomers related molecules: no related molecules available.