MMsINC Database Search


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MMsINC code: MMs02126817

Type: Neutral
Formula: C₁₇H₂₄N₂O₃

SMILES:

O(C(C)(C)C)C(=O)NC1CCN(CC1)C(=O)c1ccccc1

InChI:

InChI=1/C17H24N2O3/c1-17(2,3)22-16(21)18-14-9-11-19(12-10-14)15(20)13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.1818 kcal/mol

Physical Properties
Molecular Weight: 304.39 g/mol	logS: -3.20842	SlogP: 2.8159	Reactive groups: 0

Topological Properties
Globularity: 0.0563507	Sterimol/B1: 3.17644	Sterimol/B2: 3.3766	Sterimol/B3: 3.73416
Sterimol/B4: 4.93918	Sterimol/L: 17.8073

Surface and Volume Properties
Accessible surface: 575.905	Positive charged surface: 390.903	Negative charged surface: 185.002	Volume: 306
Hydrophobic surface: 448.413	Hydrophilic surface: 127.492

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