MMsINC Database Search


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MMsINC code: MMs01457538

Type: Neutral
Formula: C₁₉H₂₀N₂O₄

SMILES:

O(C(=O)c1cc(NC(=O)C)ccc1)CC(=O)Nc1cc(C)c(cc1)C

InChI:

InChI=1/C19H20N2O4/c1-12-7-8-17(9-13(12)2)21-18(23)11-25-19(24)15-5-4-6-16(10-15)20-14(3)22/h4-10H,11H2,1-3H3,(H,20,22)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.73 kcal/mol

Physical Properties
Molecular Weight: 340.379 g/mol	logS: -4.92033	SlogP: 3.05734	Reactive groups: 0

Topological Properties
Globularity: 0.0151466	Sterimol/B1: 2.64003	Sterimol/B2: 3.56689	Sterimol/B3: 3.71099
Sterimol/B4: 5.05847	Sterimol/L: 20.6075

Surface and Volume Properties
Accessible surface: 638.654	Positive charged surface: 384.094	Negative charged surface: 254.56	Volume: 326.125
Hydrophobic surface: 501.94	Hydrophilic surface: 136.714

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.