MMsINC Database Search


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MMsINC code: MMs00968563

Type: Neutral
Formula: C₂₀H₂₀N₂O₄

SMILES:

O1c2cc(ccc2OC1)CNC(=O)CN1CC(CC1=O)c1ccccc1

InChI:

InChI=1/C20H20N2O4/c23-19(21-10-14-6-7-17-18(8-14)26-13-25-17)12-22-11-16(9-20(22)24)15-4-2-1-3-5-15/h1-8,16H,9-13H2,(H,21,23)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8361 kcal/mol

Physical Properties
Molecular Weight: 352.39 g/mol	logS: -3.28738	SlogP: 2.314	Reactive groups: 0

Topological Properties
Globularity: 0.0467171	Sterimol/B1: 2.24888	Sterimol/B2: 3.08948	Sterimol/B3: 4.10419
Sterimol/B4: 7.15868	Sterimol/L: 19.6705

Surface and Volume Properties
Accessible surface: 629.713	Positive charged surface: 406.539	Negative charged surface: 223.175	Volume: 331.875
Hydrophobic surface: 484.533	Hydrophilic surface: 145.18

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.