MMsINC Database Search


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MMsINC code: MMs01240313

Type: Neutral
Formula: C₂₀H₂₀N₂O₄

SMILES:

O(C(C)C)c1ccc(cc1OC)\C=C(\C(=O)Nc1cc(O)ccc1)/C#N

InChI:

InChI=1/C20H20N2O4/c1-13(2)26-18-8-7-14(10-19(18)25-3)9-15(12-21)20(24)22-16-5-4-6-17(23)11-16/h4-11,13,23H,1-3H3,(H,22,24)/b15-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.342 kcal/mol

Physical Properties
Molecular Weight: 352.39 g/mol	logS: -4.64088	SlogP: 3.73368	Reactive groups: 0

Topological Properties
Globularity: 0.022255	Sterimol/B1: 2.04622	Sterimol/B2: 2.52117	Sterimol/B3: 4.92117
Sterimol/B4: 7.99108	Sterimol/L: 19.308

Surface and Volume Properties
Accessible surface: 640.788	Positive charged surface: 406.908	Negative charged surface: 233.88	Volume: 337.75
Hydrophobic surface: 444.445	Hydrophilic surface: 196.343

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.