MMsINC Database Search


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MMsINC code: MMs01050093

Type: Neutral
Formula: C₁₅H₁₈N₂O₃

SMILES:

o1nc(cc1C(=O)NC(CC)C)-c1cc(OC)ccc1

InChI:

InChI=1/C15H18N2O3/c1-4-10(2)16-15(18)14-9-13(17-20-14)11-6-5-7-12(8-11)19-3/h5-10H,4H2,1-3H3,(H,16,18)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.2768 kcal/mol

Physical Properties
Molecular Weight: 274.32 g/mol	logS: -3.63203	SlogP: 2.8785	Reactive groups: 0

Topological Properties
Globularity: 0.0323714	Sterimol/B1: 2.34603	Sterimol/B2: 2.37553	Sterimol/B3: 4.89926
Sterimol/B4: 5.74317	Sterimol/L: 17.4986

Surface and Volume Properties
Accessible surface: 541.174	Positive charged surface: 348.291	Negative charged surface: 192.883	Volume: 269
Hydrophobic surface: 418.944	Hydrophilic surface: 122.23

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.