MMsINC Database Search


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MMsINC code: MMs03290570

Type: Neutral
Formula: C₂₀H₂₄N₂O₂

SMILES:

Oc1ccc(cc1/C(=N\CC\N=C(\C)/c1cc(ccc1O)C)/C)C

InChI:

InChI=1/C20H24N2O2/c1-13-5-7-19(23)17(11-13)15(3)21-9-10-22-16(4)18-12-14(2)6-8-20(18)24/h5-8,11-12,23-24H,9-10H2,1-4H3/b21-15-,22-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.434 kcal/mol

Physical Properties
Molecular Weight: 324.424 g/mol	logS: -4.21724	SlogP: 4.03284	Reactive groups: 0

Topological Properties
Globularity: 0.078069	Sterimol/B1: 3.38135	Sterimol/B2: 4.55725	Sterimol/B3: 5.05497
Sterimol/B4: 5.4373	Sterimol/L: 15.9704

Surface and Volume Properties
Accessible surface: 624.001	Positive charged surface: 402.224	Negative charged surface: 221.777	Volume: 339.875
Hydrophobic surface: 538.34	Hydrophilic surface: 85.661

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.