MMsINC Database Search


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MMsINC code: MMs02664749

Type: Neutral
Formula: C₁₈H₂₀N₂O₃

SMILES:

O(C)c1ccc(NC(=O)CCC(=O)Nc2ccc(cc2)C)cc1

InChI:

InChI=1/C18H20N2O3/c1-13-3-5-14(6-4-13)19-17(21)11-12-18(22)20-15-7-9-16(23-2)10-8-15/h3-10H,11-12H2,1-2H3,(H,19,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2532 kcal/mol

Physical Properties
Molecular Weight: 312.369 g/mol	logS: -3.87154	SlogP: 3.36102	Reactive groups: 0

Topological Properties
Globularity: 0.0170766	Sterimol/B1: 2.77887	Sterimol/B2: 2.94317	Sterimol/B3: 2.97354
Sterimol/B4: 4.4581	Sterimol/L: 21.8935

Surface and Volume Properties
Accessible surface: 606.389	Positive charged surface: 404.904	Negative charged surface: 201.485	Volume: 309.625
Hydrophobic surface: 512.261	Hydrophilic surface: 94.128

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.