MMsINC Database Search


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MMsINC code: MMs02314925

Type: Neutral
Formula: C₁₉H₂₂N₂O₄

SMILES:

Oc1ccccc1NC(=O)C(CC)(CC)C(=O)Nc1ccccc1O

InChI:

InChI=1/C19H22N2O4/c1-3-19(4-2,17(24)20-13-9-5-7-11-15(13)22)18(25)21-14-10-6-8-12-16(14)23/h5-12,22-23H,3-4H2,1-2H3,(H,20,24)(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.423 kcal/mol

Physical Properties
Molecular Weight: 342.395 g/mol	logS: -4.1754	SlogP: 3.4814	Reactive groups: 0

Topological Properties
Globularity: 0.138004	Sterimol/B1: 2.48636	Sterimol/B2: 3.76641	Sterimol/B3: 5.32594
Sterimol/B4: 7.09886	Sterimol/L: 16.665

Surface and Volume Properties
Accessible surface: 580.424	Positive charged surface: 343.7	Negative charged surface: 236.724	Volume: 329.125
Hydrophobic surface: 429.571	Hydrophilic surface: 150.853

Pharmacophoric Properties
Hydrogen bond donors: 4	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.