MMsINC Database Search


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MMsINC code: MMs02006824

Type: Neutral
Formula: C₂₀H₂₀N₂O₄

SMILES:

O(C)c1cc(ccc1)C(=O)NCCc1cc2c(nc1O)cc(OC)cc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.7657 kcal/mol

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

Topological Properties
Globularity: 0.0371012	Sterimol/B1: 2.5386	Sterimol/B2: 2.82253	Sterimol/B3: 5.12988
Sterimol/B4: 5.50796	Sterimol/L: 22.3358

Surface and Volume Properties
Accessible surface: 634.315	Positive charged surface: 420.911	Negative charged surface: 208.276	Volume: 337.75
Hydrophobic surface: 498.061	Hydrophilic surface: 136.254

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.