MMsINC Database Search


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MMsINC code: MMs00396363

Type: Neutral
Formula: C₁₆H₂₄N₂O₃

SMILES:

O(C(C)C)CCCNC(=O)C(=O)NCc1ccc(cc1)C

InChI:

InChI=1/C16H24N2O3/c1-12(2)21-10-4-9-17-15(19)16(20)18-11-14-7-5-13(3)6-8-14/h5-8,12H,4,9-11H2,1-3H3,(H,17,19)(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.857 kcal/mol

Physical Properties
Molecular Weight: 292.379 g/mol	logS: -3.17633	SlogP: 1.80892	Reactive groups: 0

Topological Properties
Globularity: 0.0286527	Sterimol/B1: 2.48524	Sterimol/B2: 2.87248	Sterimol/B3: 4.38134
Sterimol/B4: 5.08086	Sterimol/L: 21.6045

Surface and Volume Properties
Accessible surface: 626.219	Positive charged surface: 425.013	Negative charged surface: 201.206	Volume: 302.875
Hydrophobic surface: 467.474	Hydrophilic surface: 158.745

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.