MMsINC Database Search


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MMsINC code: MMs00740790

Type: Neutral
Formula: C₁₉H₂₂N₂O₄

SMILES:

O(CC)c1ccc(NC(=O)C(=O)NC(C)c2ccc(OC)cc2)cc1

InChI:

InChI=1/C19H22N2O4/c1-4-25-17-11-7-15(8-12-17)21-19(23)18(22)20-13(2)14-5-9-16(24-3)10-6-14/h5-13H,4H2,1-3H3,(H,20,22)(H,21,23)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.9024 kcal/mol

Physical Properties
Molecular Weight: 342.395 g/mol	logS: -4.28262	SlogP: 3.0053	Reactive groups: 0

Topological Properties
Globularity: 0.0331657	Sterimol/B1: 3.37314	Sterimol/B2: 3.64724	Sterimol/B3: 3.82029
Sterimol/B4: 6.21489	Sterimol/L: 20.7792

Surface and Volume Properties
Accessible surface: 647.005	Positive charged surface: 427.868	Negative charged surface: 219.137	Volume: 334.375
Hydrophobic surface: 501.382	Hydrophilic surface: 145.623

Pharmacophoric Properties
Hydrogen bond donors: 2	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.