MMsINC Database Search


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MMsINC code: MMs01249062

Type: Neutral
Formula: C₂₀H₁₈N₂O₄

SMILES:

O(C)c1cc(ccc1OC)C(=O)N\N=C\c1c2c(ccc1O)cccc2

InChI:

InChI=1/C20H18N2O4/c1-25-18-10-8-14(11-19(18)26-2)20(24)22-21-12-16-15-6-4-3-5-13(15)7-9-17(16)23/h3-12,23H,1-2H3,(H,22,24)/b21-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.99 kcal/mol

Physical Properties
Molecular Weight: 350.374 g/mol	logS: -5.15484	SlogP: 3.3265	Reactive groups: 0

Topological Properties
Globularity: 0.00357377	Sterimol/B1: 2.32588	Sterimol/B2: 2.3785	Sterimol/B3: 2.46527
Sterimol/B4: 7.73911	Sterimol/L: 18.5927

Surface and Volume Properties
Accessible surface: 622.314	Positive charged surface: 404.552	Negative charged surface: 206.69	Volume: 332
Hydrophobic surface: 505.331	Hydrophilic surface: 116.983

Pharmacophoric Properties
Hydrogen bond donors: 2	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.