MMsINC Database Search


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MMsINC code: MMs02878835

Type: Neutral
Formula: C₂₀H₂₄N₂O₄

SMILES:

O(CCCCOc1ccc(NC(=O)C)cc1)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C20H24N2O4/c1-15(23)21-17-5-9-19(10-6-17)25-13-3-4-14-26-20-11-7-18(8-12-20)22-16(2)24/h5-12H,3-4,13-14H2,1-2H3,(H,21,23)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.9714 kcal/mol

Physical Properties
Molecular Weight: 356.422 g/mol	logS: -4.10242	SlogP: 3.8414	Reactive groups: 0

Topological Properties
Globularity: 0.00764017	Sterimol/B1: 2.41672	Sterimol/B2: 3.13488	Sterimol/B3: 3.84778
Sterimol/B4: 4.38394	Sterimol/L: 25.3077

Surface and Volume Properties
Accessible surface: 687.39	Positive charged surface: 443.931	Negative charged surface: 243.46	Volume: 350.875
Hydrophobic surface: 569.622	Hydrophilic surface: 117.768

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.