MMsINC Database Search


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MMsINC code: MMs02718063

Type: Neutral
Formula: C₂₀H₂₀N₂O₄

SMILES:

O(CC)c1ccc(NC(=O)Cn2c3cc(ccc3cc2)C(OC)=O)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.4194 kcal/mol

Physical Properties
Molecular Weight: 352.39 g/mol	logS: -4.32454	SlogP: 3.7317	Reactive groups: 0

Topological Properties
Globularity: 0.0695939	Sterimol/B1: 2.53719	Sterimol/B2: 4.79358	Sterimol/B3: 5.14604
Sterimol/B4: 7.40244	Sterimol/L: 17.8337

Surface and Volume Properties
Accessible surface: 649.569	Positive charged surface: 427.546	Negative charged surface: 217.194	Volume: 336.125
Hydrophobic surface: 527.068	Hydrophilic surface: 122.501

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.