MMsINC Database Search


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MMsINC code: MMs01404785

Type: Neutral
Formula: C₁₆H₁₈N₂O₃

SMILES:

O(CC)c1ncccc1C(=O)NCc1cc(OC)ccc1

InChI:

InChI=1/C16H18N2O3/c1-3-21-16-14(8-5-9-17-16)15(19)18-11-12-6-4-7-13(10-12)20-2/h4-10H,3,11H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.0399 kcal/mol

Physical Properties
Molecular Weight: 286.331 g/mol	logS: -2.78	SlogP: 2.6853	Reactive groups: 0

Topological Properties
Globularity: 0.0607718	Sterimol/B1: 2.0292	Sterimol/B2: 3.44665	Sterimol/B3: 4.72111
Sterimol/B4: 7.78462	Sterimol/L: 17.0645

Surface and Volume Properties
Accessible surface: 563.87	Positive charged surface: 411.881	Negative charged surface: 151.989	Volume: 282.875
Hydrophobic surface: 475.597	Hydrophilic surface: 88.273

Pharmacophoric Properties
Hydrogen bond donors: 1	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.