MMsINC Database Search


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MMsINC code: MMs00425325

Type: Neutral
Formula: C₁₉H₂₀N₂O₄

SMILES:

O(CCN1c2c(cccc2)C(NC(=O)C)C1=O)c1ccccc1OC

InChI:

InChI=1/C19H20N2O4/c1-13(22)20-18-14-7-3-4-8-15(14)21(19(18)23)11-12-25-17-10-6-5-9-16(17)24-2/h3-10,18H,11-12H2,1-2H3,(H,20,22)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.4672 kcal/mol

Physical Properties
Molecular Weight: 340.379 g/mol	logS: -3.67841	SlogP: 2.3935	Reactive groups: 0

Topological Properties
Globularity: 0.1502	Sterimol/B1: 2.51687	Sterimol/B2: 2.71159	Sterimol/B3: 5.18331
Sterimol/B4: 9.09741	Sterimol/L: 14.1554

Surface and Volume Properties
Accessible surface: 581.275	Positive charged surface: 380.572	Negative charged surface: 200.703	Volume: 326.125
Hydrophobic surface: 508.801	Hydrophilic surface: 72.474

Pharmacophoric Properties
Hydrogen bond donors: 1	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.