MMsINC Database Search


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MMsINC code: MMs00731269

Type: Neutral
Formula: C₁₄H₁₆N₂O₃

SMILES:

O(CC)c1ccc(cc1)-c1nc(C)c(n1O)C(=O)C

InChI:

InChI=1/C14H16N2O3/c1-4-19-12-7-5-11(6-8-12)14-15-9(2)13(10(3)17)16(14)18/h5-8,18H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.9911 kcal/mol

Physical Properties
Molecular Weight: 260.293 g/mol	logS: -3.44539	SlogP: 2.69712	Reactive groups: 0

Topological Properties
Globularity: 0.0153591	Sterimol/B1: 2.64233	Sterimol/B2: 2.69315	Sterimol/B3: 4.05088
Sterimol/B4: 4.96934	Sterimol/L: 15.8807

Surface and Volume Properties
Accessible surface: 499.465	Positive charged surface: 319.211	Negative charged surface: 180.254	Volume: 251.75
Hydrophobic surface: 388.724	Hydrophilic surface: 110.741

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.