MMsINC Database Search


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MMsINC code: MMs01046511

Type: Neutral
Formula: C₁₆H₁₆N₂O₃

SMILES:

O1CCN(c2c1cccc2)C(=O)Nc1ccccc1OC

InChI:

InChI=1/C16H16N2O3/c1-20-14-8-4-2-6-12(14)17-16(19)18-10-11-21-15-9-5-3-7-13(15)18/h2-9H,10-11H2,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.526 kcal/mol

Physical Properties
Molecular Weight: 284.315 g/mol	logS: -3.39566	SlogP: 3.1261	Reactive groups: 0

Topological Properties
Globularity: 0.0358857	Sterimol/B1: 2.33366	Sterimol/B2: 3.0403	Sterimol/B3: 4.15159
Sterimol/B4: 7.0333	Sterimol/L: 14.4921

Surface and Volume Properties
Accessible surface: 511.336	Positive charged surface: 354.205	Negative charged surface: 157.131	Volume: 268
Hydrophobic surface: 473.883	Hydrophilic surface: 37.453

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.