MMsINC Database Search


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MMsINC code: MMs01445713

Type: Neutral
Formula: C₁₈H₁₆N₂O₃

SMILES:

O(C(=O)c1cc(C)c(cc1)C)CC(=O)Nc1ccccc1C#N

InChI:

InChI=1/C18H16N2O3/c1-12-7-8-14(9-13(12)2)18(22)23-11-17(21)20-16-6-4-3-5-15(16)10-19/h3-9H,11H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.9452 kcal/mol

Physical Properties
Molecular Weight: 308.337 g/mol	logS: -5.06181	SlogP: 2.97062	Reactive groups: 0

Topological Properties
Globularity: 0.011118	Sterimol/B1: 2.67793	Sterimol/B2: 2.87919	Sterimol/B3: 3.01952
Sterimol/B4: 6.68123	Sterimol/L: 17.9606

Surface and Volume Properties
Accessible surface: 580.553	Positive charged surface: 323.871	Negative charged surface: 256.683	Volume: 300.5
Hydrophobic surface: 432.011	Hydrophilic surface: 148.542

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.