MMsINC Database Search


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MMsINC code: MMs01115333

Type: Neutral
Formula: C₁₉H₂₂N₂O₄

SMILES:

O(Cc1ccccc1C)c1ccc(cc1OCC)\C=N\NC(OC)=O

InChI:

InChI=1/C19H22N2O4/c1-4-24-18-11-15(12-20-21-19(22)23-3)9-10-17(18)25-13-16-8-6-5-7-14(16)2/h5-12H,4,13H2,1-3H3,(H,21,22)/b20-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.559 kcal/mol

Physical Properties
Molecular Weight: 342.395 g/mol	logS: -4.51686	SlogP: 3.92902	Reactive groups: 0

Topological Properties
Globularity: 0.00867755	Sterimol/B1: 2.3772	Sterimol/B2: 2.48237	Sterimol/B3: 2.50605
Sterimol/B4: 11.0898	Sterimol/L: 18.8049

Surface and Volume Properties
Accessible surface: 661.083	Positive charged surface: 449.5	Negative charged surface: 211.583	Volume: 336.875
Hydrophobic surface: 528.107	Hydrophilic surface: 132.976

Pharmacophoric Properties
Hydrogen bond donors: 1	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.