MMsINC Database Search


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MMsINC code: MMs03124473

Type: Neutral
Formula: C₁₉H₂₂N₂O₄

SMILES:

O(C)c1ccc(cc1)/C(/NO)=C/C\C=C(/NO)\c1ccc(OC)cc1

InChI:

InChI=1/C19H22N2O4/c1-24-16-10-6-14(7-11-16)18(20-22)4-3-5-19(21-23)15-8-12-17(25-2)13-9-15/h4-13,20-23H,3H2,1-2H3/b18-4-,19-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.22 kcal/mol

Physical Properties
Molecular Weight: 342.395 g/mol	logS: -3.24126	SlogP: 3.4335	Reactive groups: 0

Topological Properties
Globularity: 0.115128	Sterimol/B1: 2.10956	Sterimol/B2: 3.50287	Sterimol/B3: 6.07878
Sterimol/B4: 9.12633	Sterimol/L: 18.2017

Surface and Volume Properties
Accessible surface: 641.939	Positive charged surface: 456.283	Negative charged surface: 185.656	Volume: 334.125
Hydrophobic surface: 459.857	Hydrophilic surface: 182.082

Pharmacophoric Properties
Hydrogen bond donors: 4	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.