MMsINC Database Search


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MMsINC code: MMs00853299

Type: Neutral
Formula: C₁₇H₂₀N₂O₃

SMILES:

O(CC)c1ccc(NC(=O)c2[nH]c(C)c(C(=O)C)c2C)cc1

InChI:

InChI=1/C17H20N2O3/c1-5-22-14-8-6-13(7-9-14)19-17(21)16-10(2)15(12(4)20)11(3)18-16/h6-9,18H,5H2,1-4H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.151 kcal/mol

Physical Properties
Molecular Weight: 300.358 g/mol	logS: -3.11473	SlogP: 3.48514	Reactive groups: 0

Topological Properties
Globularity: 0.0248457	Sterimol/B1: 3.06842	Sterimol/B2: 3.25249	Sterimol/B3: 3.73591
Sterimol/B4: 5.14001	Sterimol/L: 18.5856

Surface and Volume Properties
Accessible surface: 573.114	Positive charged surface: 357.259	Negative charged surface: 215.855	Volume: 299.625
Hydrophobic surface: 448.198	Hydrophilic surface: 124.916

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.