MMsINC Database Search


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MMsINC code: MMs01676508

Type: Neutral
Formula: C₁₇H₂₄N₂O₃

SMILES:

O(C(C)(C)C)C(=O)N1CCCC1C(=O)Nc1ccccc1C

InChI:

InChI=1/C17H24N2O3/c1-12-8-5-6-9-13(12)18-15(20)14-10-7-11-19(14)16(21)22-17(2,3)4/h5-6,8-9,14H,7,10-11H2,1-4H3,(H,18,20)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.1677 kcal/mol

Physical Properties
Molecular Weight: 304.39 g/mol	logS: -3.42485	SlogP: 3.33302	Reactive groups: 0

Topological Properties
Globularity: 0.0766603	Sterimol/B1: 2.78561	Sterimol/B2: 4.36178	Sterimol/B3: 5.16391
Sterimol/B4: 5.94197	Sterimol/L: 15.1979

Surface and Volume Properties
Accessible surface: 569.403	Positive charged surface: 388.617	Negative charged surface: 180.786	Volume: 307.75
Hydrophobic surface: 484.499	Hydrophilic surface: 84.904

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.