MMsINC Database Search


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MMsINC code: MMs01274490

Type: Neutral
Formula: C₁₆H₂₂N₂O₃

SMILES:

O(CC(=O)NCC(=O)NC1CCCCC1)c1ccccc1

InChI:

InChI=1/C16H22N2O3/c19-15(18-13-7-3-1-4-8-13)11-17-16(20)12-21-14-9-5-2-6-10-14/h2,5-6,9-10,13H,1,3-4,7-8,11-12H2,(H,17,20)(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.305 kcal/mol

Physical Properties
Molecular Weight: 290.363 g/mol	logS: -3.25154	SlogP: 1.6305	Reactive groups: 0

Topological Properties
Globularity: 0.0215864	Sterimol/B1: 3.10348	Sterimol/B2: 3.23961	Sterimol/B3: 3.43479
Sterimol/B4: 4.78067	Sterimol/L: 19.722

Surface and Volume Properties
Accessible surface: 580.889	Positive charged surface: 397.256	Negative charged surface: 183.633	Volume: 290.125
Hydrophobic surface: 472.934	Hydrophilic surface: 107.955

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

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Ions/Tautomers related molecules: no related molecules available.