MMsINC Database Search


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MMsINC code: MMs03289877

Type: Neutral
Formula: C₁₈H₂₀N₂O₄

SMILES:

O(C)c1cc(ccc1O)/C(=N\N=C(/C)\c1cc(OC)c(O)cc1)/C

InChI:

InChI=1/C18H20N2O4/c1-11(13-5-7-15(21)17(9-13)23-3)19-20-12(2)14-6-8-16(22)18(10-14)24-4/h5-10,21-22H,1-4H3/b19-11-,20-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.381 kcal/mol

Physical Properties
Molecular Weight: 328.368 g/mol	logS: -3.48208	SlogP: 3.3482	Reactive groups: 0

Topological Properties
Globularity: 0.0766625	Sterimol/B1: 2.03404	Sterimol/B2: 3.28572	Sterimol/B3: 3.9461
Sterimol/B4: 7.19264	Sterimol/L: 16.8927

Surface and Volume Properties
Accessible surface: 594.195	Positive charged surface: 426.375	Negative charged surface: 167.82	Volume: 316.875
Hydrophobic surface: 462.939	Hydrophilic surface: 131.256

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.