MMsINC Database Search


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MMsINC code: MMs00122289

Type: Neutral
Formula: C₁₉H₁₈N₂O₄

SMILES:

O(C)c1cc(NC(=O)C=2C(=O)N(c3c(cccc3)C=2O)CC)ccc1

InChI:

InChI=1/C19H18N2O4/c1-3-21-15-10-5-4-9-14(15)17(22)16(19(21)24)18(23)20-12-7-6-8-13(11-12)25-2/h4-11,22H,3H2,1-2H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.6363 kcal/mol

Physical Properties
Molecular Weight: 338.363 g/mol	logS: -4.16689	SlogP: 2.9695	Reactive groups: 0

Topological Properties
Globularity: 0.018906	Sterimol/B1: 2.24591	Sterimol/B2: 2.28829	Sterimol/B3: 3.36522
Sterimol/B4: 8.07787	Sterimol/L: 17.4392

Surface and Volume Properties
Accessible surface: 577.112	Positive charged surface: 366.292	Negative charged surface: 210.821	Volume: 314.625
Hydrophobic surface: 456.059	Hydrophilic surface: 121.053

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.