MMsINC Database Search


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MMsINC code: MMs00627081

Type: Neutral
Formula: C₁₆H₁₆N₂O₂

SMILES:

O(C)c1ccc(NC(=O)N2CCc3c2cccc3)cc1

InChI:

InChI=1/C16H16N2O2/c1-20-14-8-6-13(7-9-14)17-16(19)18-11-10-12-4-2-3-5-15(12)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)=71.5971 kcal/mol

Physical Properties
Molecular Weight: 268.316 g/mol	logS: -3.38031	SlogP: 3.28977	Reactive groups: 0

Topological Properties
Globularity: 0.0142255	Sterimol/B1: 2.53541	Sterimol/B2: 2.59923	Sterimol/B3: 3.72445
Sterimol/B4: 5.65936	Sterimol/L: 16.4678

Surface and Volume Properties
Accessible surface: 501.729	Positive charged surface: 340.275	Negative charged surface: 161.453	Volume: 262.25
Hydrophobic surface: 461.888	Hydrophilic surface: 39.841

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.