MMsINC Database Search


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MMsINC code: MMs00798766

Type: Neutral
Formula: C₁₆H₁₆N₂O₂

SMILES:

O(CC=C)c1cc(ccc1)C(=O)Nc1nc(ccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.9158 kcal/mol

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

Topological Properties
Globularity: 0.00834985	Sterimol/B1: 1.99777	Sterimol/B2: 2.57702	Sterimol/B3: 2.63799
Sterimol/B4: 7.5428	Sterimol/L: 17.7477

Surface and Volume Properties
Accessible surface: 540.731	Positive charged surface: 316.01	Negative charged surface: 224.721	Volume: 269.25
Hydrophobic surface: 422.046	Hydrophilic surface: 118.685

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.