MMsINC Database Search


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MMsINC code: MMs01689314

Type: Neutral
Formula: C₂₀H₂₀N₂O₃

SMILES:

O(C(=O)c1c(C(=O)\C(=C/c2cc(ccc2)C)\C#N)c([nH]c1C)C)CC

InChI:

InChI=1/C20H20N2O3/c1-5-25-20(24)18-14(4)22-13(3)17(18)19(23)16(11-21)10-15-8-6-7-12(2)9-15/h6-10,22H,5H2,1-4H3/b16-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.7344 kcal/mol

Physical Properties
Molecular Weight: 336.391 g/mol	logS: -4.60333	SlogP: 3.90654	Reactive groups: 1

Topological Properties
Globularity: 0.0715712	Sterimol/B1: 2.47278	Sterimol/B2: 3.68548	Sterimol/B3: 4.23521
Sterimol/B4: 10.4128	Sterimol/L: 16.2659

Surface and Volume Properties
Accessible surface: 613.114	Positive charged surface: 347.761	Negative charged surface: 265.353	Volume: 334.5
Hydrophobic surface: 466.839	Hydrophilic surface: 146.275

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.