MMsINC Database Search


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MMsINC code: MMs00799274

Type: Neutral
Formula: C₁₆H₁₆N₂O₂

SMILES:

O(CC=C)c1ccc(cc1)C(=O)Nc1nc(ccc1)C

InChI:

InChI=1/C16H16N2O2/c1-3-11-20-14-9-7-13(8-10-14)16(19)18-15-6-4-5-12(2)17-15/h3-10H,1,11H2,2H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.3586 kcal/mol

Physical Properties
Molecular Weight: 268.316 g/mol	logS: -3.26799	SlogP: 3.20712	Reactive groups: 0

Topological Properties
Globularity: 0.00797498	Sterimol/B1: 2.52633	Sterimol/B2: 2.71755	Sterimol/B3: 2.82174
Sterimol/B4: 6.10778	Sterimol/L: 18.4373

Surface and Volume Properties
Accessible surface: 540.3	Positive charged surface: 316.148	Negative charged surface: 224.152	Volume: 270.125
Hydrophobic surface: 420.869	Hydrophilic surface: 119.431

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.