MMsINC Database Search


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MMsINC code: MMs01819255

Type: Neutral
Formula: C₁₇H₁₉N₃O₄

SMILES:

O(CCNC(=O)Nc1ccccc1)C(=O)N(O)c1ccc(cc1)C

InChI:

InChI=1/C17H19N3O4/c1-13-7-9-15(10-8-13)20(23)17(22)24-12-11-18-16(21)19-14-5-3-2-4-6-14/h2-10,23H,11-12H2,1H3,(H2,18,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.5831 kcal/mol

Physical Properties
Molecular Weight: 329.356 g/mol	logS: -3.77875	SlogP: 3.14892	Reactive groups: 0

Topological Properties
Globularity: 0.0454766	Sterimol/B1: 2.9733	Sterimol/B2: 3.61275	Sterimol/B3: 3.76161
Sterimol/B4: 5.35828	Sterimol/L: 20.7609

Surface and Volume Properties
Accessible surface: 626.008	Positive charged surface: 388.529	Negative charged surface: 237.479	Volume: 313.375
Hydrophobic surface: 488.358	Hydrophilic surface: 137.65

Pharmacophoric Properties
Hydrogen bond donors: 3	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.