MMsINC Database Search


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MMsINC code: MMs01592083

Type: Neutral
Formula: C₂₀H₂₀N₂O₄

SMILES:

O(C)c1c(OC)cc(cc1OC)\C=C(\C(=O)NCc1ccccc1)/C#N

InChI:

InChI=1/C20H20N2O4/c1-24-17-10-15(11-18(25-2)19(17)26-3)9-16(12-21)20(23)22-13-14-7-5-4-6-8-14/h4-11H,13H2,1-3H3,(H,22,23)/b16-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.832 kcal/mol

Physical Properties
Molecular Weight: 352.39 g/mol	logS: -4.34283	SlogP: 3.20218	Reactive groups: 0

Topological Properties
Globularity: 0.0378565	Sterimol/B1: 1.97654	Sterimol/B2: 3.29959	Sterimol/B3: 4.01168
Sterimol/B4: 9.0077	Sterimol/L: 18.5899

Surface and Volume Properties
Accessible surface: 641.308	Positive charged surface: 446.552	Negative charged surface: 194.756	Volume: 345.75
Hydrophobic surface: 529.059	Hydrophilic surface: 112.249

Pharmacophoric Properties
Hydrogen bond donors: 1	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.