MMsINC Database Search


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MMsINC code: MMs01414091

Type: Neutral
Formula: C₂₀H₂₂N₂O₄

SMILES:

O(C(=O)c1ccccc1C(=O)N(C)c1ccccc1)CC(=O)NCCC

InChI:

InChI=1/C20H22N2O4/c1-3-13-21-18(23)14-26-20(25)17-12-8-7-11-16(17)19(24)22(2)15-9-5-4-6-10-15/h4-12H,3,13-14H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.635 kcal/mol

Physical Properties
Molecular Weight: 354.406 g/mol	logS: -4.33216	SlogP: 2.6462	Reactive groups: 0

Topological Properties
Globularity: 0.026368	Sterimol/B1: 3.10729	Sterimol/B2: 3.57846	Sterimol/B3: 5.5597
Sterimol/B4: 7.83512	Sterimol/L: 18.5801

Surface and Volume Properties
Accessible surface: 641.459	Positive charged surface: 425.372	Negative charged surface: 216.088	Volume: 344
Hydrophobic surface: 528.562	Hydrophilic surface: 112.897

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.