MMsINC Database Search


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MMsINC code: MMs03405307

Type: Neutral
Formula: C₁₉H₂₀N₂O₄

SMILES:

OC(=O)C(NCc1ccccc1)CC(=O)Nc1cc(ccc1)C(=O)C

InChI:

InChI=1/C19H20N2O4/c1-13(22)15-8-5-9-16(10-15)21-18(23)11-17(19(24)25)20-12-14-6-3-2-4-7-14/h2-10,17,20H,11-12H2,1H3,(H,21,23)(H,24,25)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2958 kcal/mol

Physical Properties
Molecular Weight: 340.379 g/mol	logS: -3.31184	SlogP: 2.7272	Reactive groups: 0

Topological Properties
Globularity: 0.117254	Sterimol/B1: 2.65624	Sterimol/B2: 3.94382	Sterimol/B3: 6.08444
Sterimol/B4: 8.21867	Sterimol/L: 15.7437

Surface and Volume Properties
Accessible surface: 620.304	Positive charged surface: 367.332	Negative charged surface: 252.972	Volume: 328
Hydrophobic surface: 455.48	Hydrophilic surface: 164.824

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.