MMsINC Database Search


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MMsINC code: MMs03279360

Type: Neutral
Formula: C₂₀H₂₀N₂O₄

SMILES:

O(CC)C(=O)/C(=C(\C)/c1ccc(cc1)/C(=C(\C#N)/C(OCC)=O)/C)/C#N

InChI:

InChI=1/C20H20N2O4/c1-5-25-19(23)17(11-21)13(3)15-7-9-16(10-8-15)14(4)18(12-22)20(24)26-6-2/h7-10H,5-6H2,1-4H3/b17-13-,18-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.3421 kcal/mol

Physical Properties
Molecular Weight: 352.39 g/mol	logS: -5.24912	SlogP: 3.40697	Reactive groups: 0

Topological Properties
Globularity: 0.131342	Sterimol/B1: 2.28205	Sterimol/B2: 3.94879	Sterimol/B3: 6.19572
Sterimol/B4: 7.02663	Sterimol/L: 17.1556

Surface and Volume Properties
Accessible surface: 661.273	Positive charged surface: 431.529	Negative charged surface: 229.744	Volume: 347.25
Hydrophobic surface: 445.187	Hydrophilic surface: 216.086

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.