MMsINC Database Search


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MMsINC code: MMs01332171

Type: Neutral
Formula: C₂₀H₂₀N₂O₄

SMILES:

O(C)c1cc(cc(OC)c1O)\C=C(\C(=O)NCCc1ccccc1)/C#N

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.119 kcal/mol

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

Topological Properties
Globularity: 0.0266432	Sterimol/B1: 2.0865	Sterimol/B2: 3.42239	Sterimol/B3: 3.67833
Sterimol/B4: 9.29218	Sterimol/L: 19.3683

Surface and Volume Properties
Accessible surface: 639.538	Positive charged surface: 429.525	Negative charged surface: 210.013	Volume: 340.5
Hydrophobic surface: 486.972	Hydrophilic surface: 152.566

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.