MMsINC Database Search


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MMsINC code: MMs02147277

Type: Neutral
Formula: C₁₇H₂₀N₂O₄

SMILES:

O=C1N(C(=O)C)C(C(C(OCC)=O)=C(N1C)C)c1ccccc1

InChI:

InChI=1/C17H20N2O4/c1-5-23-16(21)14-11(2)18(4)17(22)19(12(3)20)15(14)13-9-7-6-8-10-13/h6-10,15H,5H2,1-4H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1864 kcal/mol

Physical Properties
Molecular Weight: 316.357 g/mol	logS: -3.02746	SlogP: 2.5742	Reactive groups: 0

Topological Properties
Globularity: 0.220217	Sterimol/B1: 2.89007	Sterimol/B2: 3.35935	Sterimol/B3: 5.53013
Sterimol/B4: 7.3677	Sterimol/L: 12.6142

Surface and Volume Properties
Accessible surface: 514.516	Positive charged surface: 342.045	Negative charged surface: 172.471	Volume: 301.25
Hydrophobic surface: 410.152	Hydrophilic surface: 104.364

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.