MMsINC Database Search


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MMsINC code: MMs00799333

Type: Neutral
Formula: C₁₆H₁₆N₂O₂

SMILES:

O(CC=C)c1cc(ccc1)C(=O)NCc1cccnc1

InChI:

InChI=1/C16H16N2O2/c1-2-9-20-15-7-3-6-14(10-15)16(19)18-12-13-5-4-8-17-11-13/h2-8,10-11H,1,9,12H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1245 kcal/mol

Physical Properties
Molecular Weight: 268.316 g/mol	logS: -2.58738	SlogP: 2.8428	Reactive groups: 0

Topological Properties
Globularity: 0.0327551	Sterimol/B1: 2.9589	Sterimol/B2: 3.96955	Sterimol/B3: 4.26064
Sterimol/B4: 4.56396	Sterimol/L: 18.8662

Surface and Volume Properties
Accessible surface: 543.41	Positive charged surface: 340.838	Negative charged surface: 202.572	Volume: 270.25
Hydrophobic surface: 412.743	Hydrophilic surface: 130.667

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.