MMsINC Database Search


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MMsINC code: MMs02878834

Type: Neutral
Formula: C₁₉H₂₂N₂O₄

SMILES:

O(CCCOc1ccc(NC(=O)C)cc1)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C19H22N2O4/c1-14(22)20-16-4-8-18(9-5-16)24-12-3-13-25-19-10-6-17(7-11-19)21-15(2)23/h4-11H,3,12-13H2,1-2H3,(H,20,22)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.3973 kcal/mol

Physical Properties
Molecular Weight: 342.395 g/mol	logS: -3.90065	SlogP: 3.4513	Reactive groups: 0

Topological Properties
Globularity: 0.00718072	Sterimol/B1: 2.36718	Sterimol/B2: 2.43389	Sterimol/B3: 3.11291
Sterimol/B4: 5.46546	Sterimol/L: 23.9289

Surface and Volume Properties
Accessible surface: 652.438	Positive charged surface: 414.612	Negative charged surface: 237.825	Volume: 333.375
Hydrophobic surface: 535.311	Hydrophilic surface: 117.127

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.