MMsINC Database Search


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MMsINC code: MMs01222896

Type: Neutral
Formula: C₂₀H₂₀N₂O₃

SMILES:

O1c2c(C=C(C(=O)Nc3ccc(N(CC)CC)cc3)C1=O)cccc2

InChI:

InChI=1/C20H20N2O3/c1-3-22(4-2)16-11-9-15(10-12-16)21-19(23)17-13-14-7-5-6-8-18(14)25-20(17)24/h5-13H,3-4H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.406 kcal/mol

Physical Properties
Molecular Weight: 336.391 g/mol	logS: -5.35885	SlogP: 3.4739	Reactive groups: 0

Topological Properties
Globularity: 0.0175656	Sterimol/B1: 2.39534	Sterimol/B2: 2.51172	Sterimol/B3: 3.33293
Sterimol/B4: 6.7233	Sterimol/L: 18.8625

Surface and Volume Properties
Accessible surface: 601.084	Positive charged surface: 361.506	Negative charged surface: 239.577	Volume: 328.75
Hydrophobic surface: 452.545	Hydrophilic surface: 148.539

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.