MMsINC Database Search


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MMsINC code: MMs01767157

Type: Neutral
Formula: C₂₀H₂₀N₂O₄

SMILES:

O(C)c1cc(NC(=O)CN2c3c(cccc3OC)C(=O)C=C2C)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.771 kcal/mol

Physical Properties
Molecular Weight: 352.39 g/mol	logS: -4.44196	SlogP: 3.249	Reactive groups: 1

Topological Properties
Globularity: 0.107709	Sterimol/B1: 2.38306	Sterimol/B2: 2.5877	Sterimol/B3: 4.78176
Sterimol/B4: 8.38829	Sterimol/L: 16.5075

Surface and Volume Properties
Accessible surface: 587.106	Positive charged surface: 386.196	Negative charged surface: 200.911	Volume: 334.5
Hydrophobic surface: 500.161	Hydrophilic surface: 86.945

Pharmacophoric Properties
Hydrogen bond donors: 1	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.