MMsINC Database Search


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MMsINC code: MMs01592427

Type: Neutral
Formula: C₂₀H₂₀N₂O₄

SMILES:

O(C)c1cc(ccc1OC)CCNC(=O)\C(=C/c1ccc(O)cc1)\C#N

InChI:

InChI=1/C20H20N2O4/c1-25-18-8-5-15(12-19(18)26-2)9-10-22-20(24)16(13-21)11-14-3-6-17(23)7-4-14/h3-8,11-12,23H,9-10H2,1-2H3,(H,22,24)/b16-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.004 kcal/mol

Physical Properties
Molecular Weight: 352.39 g/mol	logS: -3.99197	SlogP: 2.67525	Reactive groups: 0

Topological Properties
Globularity: 0.0345296	Sterimol/B1: 2.23637	Sterimol/B2: 3.11146	Sterimol/B3: 4.591
Sterimol/B4: 7.14044	Sterimol/L: 21.3311

Surface and Volume Properties
Accessible surface: 650.595	Positive charged surface: 435.013	Negative charged surface: 215.583	Volume: 341
Hydrophobic surface: 483.352	Hydrophilic surface: 167.243

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.