MMsINC Database Search


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MMsINC code: MMs00561422

Type: Neutral
Formula: C₂₀H₂₀N₂O₅

SMILES:

O(CC)c1ccc(N2C(=O)C(Cc3ccc(OC)cc3)C(=O)NC2=O)cc1

InChI:

InChI=1/C20H20N2O5/c1-3-27-16-10-6-14(7-11-16)22-19(24)17(18(23)21-20(22)25)12-13-4-8-15(26-2)9-5-13/h4-11,17H,3,12H2,1-2H3,(H,21,23,25)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.2181 kcal/mol

Physical Properties
Molecular Weight: 368.389 g/mol	logS: -4.25948	SlogP: 2.53557	Reactive groups: 0

Topological Properties
Globularity: 0.0448196	Sterimol/B1: 2.47419	Sterimol/B2: 3.58465	Sterimol/B3: 4.89775
Sterimol/B4: 5.028	Sterimol/L: 21.2645

Surface and Volume Properties
Accessible surface: 632.276	Positive charged surface: 411.518	Negative charged surface: 220.758	Volume: 339.25
Hydrophobic surface: 472.451	Hydrophilic surface: 159.825

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.