MMsINC Database Search


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MMsINC code: MMs00604493

Type: Neutral
Formula: C₂₀H₂₀N₂O₂

SMILES:

o1nc(-c2ccccc2)c(C(=O)Nc2ccccc2C(C)C)c1C

InChI:

InChI=1/C20H20N2O2/c1-13(2)16-11-7-8-12-17(16)21-20(23)18-14(3)24-22-19(18)15-9-5-4-6-10-15/h4-13H,1-3H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.3675 kcal/mol

Physical Properties
Molecular Weight: 320.392 g/mol	logS: -5.9007	SlogP: 5.02572	Reactive groups: 0

Topological Properties
Globularity: 0.162724	Sterimol/B1: 2.44959	Sterimol/B2: 3.48712	Sterimol/B3: 5.53236
Sterimol/B4: 8.66694	Sterimol/L: 14.5697

Surface and Volume Properties
Accessible surface: 573.108	Positive charged surface: 308.649	Negative charged surface: 264.459	Volume: 321.125
Hydrophobic surface: 482.631	Hydrophilic surface: 90.477

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.