MMsINC Database Search


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MMsINC code: MMs02151742

Type: Neutral
Formula: C₂₀H₂₀N₂O₄

SMILES:

O(C)c1c(OC)cc(cc1OC)\C=C\1/N=C(N(C)C/1=O)c1ccccc1

InChI:

InChI=1/C20H20N2O4/c1-22-19(14-8-6-5-7-9-14)21-15(20(22)23)10-13-11-16(24-2)18(26-4)17(12-13)25-3/h5-12H,1-4H3/b15-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.885 kcal/mol

Physical Properties
Molecular Weight: 352.39 g/mol	logS: -4.54635	SlogP: 2.9721	Reactive groups: 0

Topological Properties
Globularity: 0.0336106	Sterimol/B1: 2.29301	Sterimol/B2: 4.11716	Sterimol/B3: 4.44283
Sterimol/B4: 6.83369	Sterimol/L: 18.2866

Surface and Volume Properties
Accessible surface: 618.141	Positive charged surface: 467.422	Negative charged surface: 150.719	Volume: 336.125
Hydrophobic surface: 559.237	Hydrophilic surface: 58.904

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.