MMsINC Database Search


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MMsINC code: MMs00089569

Type: Neutral
Formula: C₂₀H₂₀N₂O₃

SMILES:

O1c2cc(N(CC)CC)ccc2C=C(NC(=O)c2ccccc2)C1=O

InChI:

InChI=1/C20H20N2O3/c1-3-22(4-2)16-11-10-15-12-17(20(24)25-18(15)13-16)21-19(23)14-8-6-5-7-9-14/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)=126.406 kcal/mol

Physical Properties
Molecular Weight: 336.391 g/mol	logS: -5.35885	SlogP: 3.2227	Reactive groups: 0

Topological Properties
Globularity: 0.04175	Sterimol/B1: 2.36309	Sterimol/B2: 2.44318	Sterimol/B3: 4.68695
Sterimol/B4: 6.29181	Sterimol/L: 18.6443

Surface and Volume Properties
Accessible surface: 601.401	Positive charged surface: 360.887	Negative charged surface: 240.514	Volume: 327.25
Hydrophobic surface: 452.54	Hydrophilic surface: 148.861

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.