MMsINC Database Search


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MMsINC code: MMs00920289

Type: Neutral
Formula: C₁₆H₁₈N₂O₃

SMILES:

o1nc(cc1-c1ccccc1O)C(=O)NC1CCCCC1

InChI:

InChI=1/C16H18N2O3/c19-14-9-5-4-8-12(14)15-10-13(18-21-15)16(20)17-11-6-2-1-3-7-11/h4-5,8-11,19H,1-3,6-7H2,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.5574 kcal/mol

Physical Properties
Molecular Weight: 286.331 g/mol	logS: -3.83465	SlogP: 3.1097	Reactive groups: 0

Topological Properties
Globularity: 0.0230298	Sterimol/B1: 2.48724	Sterimol/B2: 2.92236	Sterimol/B3: 3.13309
Sterimol/B4: 5.62821	Sterimol/L: 18.0622

Surface and Volume Properties
Accessible surface: 539.724	Positive charged surface: 344.915	Negative charged surface: 194.808	Volume: 276.75
Hydrophobic surface: 420.2	Hydrophilic surface: 119.524

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.