MMsINC Database Search


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MMsINC code: MMs03428275

Type: Neutral
Formula: C₂₀H₂₄N₂O₂

SMILES:

Oc1ccccc1\C=N\C(C(\N=C\c1ccccc1O)(C)C)(C)C

InChI:

InChI=1/C20H24N2O2/c1-19(2,21-13-15-9-5-7-11-17(15)23)20(3,4)22-14-16-10-6-8-12-18(16)24/h5-14,23-24H,1-4H3/b21-13+,22-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.497 kcal/mol

Physical Properties
Molecular Weight: 324.424 g/mol	logS: -3.96592	SlogP: 4.193	Reactive groups: 0

Topological Properties
Globularity: 0.0464922	Sterimol/B1: 2.37481	Sterimol/B2: 2.49554	Sterimol/B3: 4.8747
Sterimol/B4: 5.38256	Sterimol/L: 18.7041

Surface and Volume Properties
Accessible surface: 582.759	Positive charged surface: 351.429	Negative charged surface: 231.33	Volume: 336.875
Hydrophobic surface: 456.324	Hydrophilic surface: 126.435

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.