MMsINC Database Search


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MMsINC code: MMs01465781

Type: Neutral
Formula: C₂₀H₂₀N₂O₄

SMILES:

O=C1N(Cc2ccc(cc2)C(OC)=O)C(=O)NC1CCc1ccccc1

InChI:

InChI=1/C20H20N2O4/c1-26-19(24)16-10-7-15(8-11-16)13-22-18(23)17(21-20(22)25)12-9-14-5-3-2-4-6-14/h2-8,10-11,17H,9,12-13H2,1H3,(H,21,25)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.2394 kcal/mol

Physical Properties
Molecular Weight: 352.39 g/mol	logS: -4.21526	SlogP: 2.79277	Reactive groups: 0

Topological Properties
Globularity: 0.102475	Sterimol/B1: 2.23376	Sterimol/B2: 3.69915	Sterimol/B3: 4.06959
Sterimol/B4: 9.06447	Sterimol/L: 15.778

Surface and Volume Properties
Accessible surface: 625.395	Positive charged surface: 396.065	Negative charged surface: 229.33	Volume: 337.5
Hydrophobic surface: 482.801	Hydrophilic surface: 142.594

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