MMsINC Database Search


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MMsINC code: MMs02006823

Type: Neutral
Formula: C₂₀H₂₀N₂O₄

SMILES:

O(C)c1ccccc1C(=O)NCCc1cc2c(nc1O)cc(OC)cc2

InChI:

InChI=1/C20H20N2O4/c1-25-15-8-7-13-11-14(19(23)22-17(13)12-15)9-10-21-20(24)16-5-3-4-6-18(16)26-2/h3-8,11-12H,9-10H2,1-2H3,(H,21,24)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.8709 kcal/mol

Physical Properties
Molecular Weight: 352.39 g/mol	logS: -3.99899	SlogP: 2.93007	Reactive groups: 0

Topological Properties
Globularity: 0.0467256	Sterimol/B1: 3.18572	Sterimol/B2: 4.44078	Sterimol/B3: 5.30137
Sterimol/B4: 5.5173	Sterimol/L: 20.5896

Surface and Volume Properties
Accessible surface: 630.21	Positive charged surface: 430.005	Negative charged surface: 194.796	Volume: 334.5
Hydrophobic surface: 504.903	Hydrophilic surface: 125.307

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.