MMsINC Database Search


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MMsINC code: MMs00919868

Type: Neutral
Formula: C₁₆H₁₈N₂O₃

SMILES:

o1nc(cc1-c1ccc(OC)cc1)C(=O)NC1CCCC1

InChI:

InChI=1/C16H18N2O3/c1-20-13-8-6-11(7-9-13)15-10-14(18-21-15)16(19)17-12-4-2-3-5-12/h6-10,12H,2-5H2,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1659 kcal/mol

Physical Properties
Molecular Weight: 286.331 g/mol	logS: -3.73176	SlogP: 3.0226	Reactive groups: 0

Topological Properties
Globularity: 0.0245198	Sterimol/B1: 2.73115	Sterimol/B2: 3.38493	Sterimol/B3: 3.63225
Sterimol/B4: 5.00344	Sterimol/L: 19.1138

Surface and Volume Properties
Accessible surface: 547.883	Positive charged surface: 362.513	Negative charged surface: 185.371	Volume: 279
Hydrophobic surface: 464.81	Hydrophilic surface: 83.073

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.