MMsINC Database Search


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MMsINC code: MMs01497370

Type: Neutral
Formula: C₁₇H₁₉N₃O₄

SMILES:

O(CC(=O)N\N=C\c1c(O)c(ncc1CO)C)c1cc(ccc1)C

InChI:

InChI=1/C17H19N3O4/c1-11-4-3-5-14(6-11)24-10-16(22)20-19-8-15-13(9-21)7-18-12(2)17(15)23/h3-8,21,23H,9-10H2,1-2H3,(H,20,22)/b19-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.908 kcal/mol

Physical Properties
Molecular Weight: 329.356 g/mol	logS: -2.55321	SlogP: 1.69184	Reactive groups: 0

Topological Properties
Globularity: 0.00599083	Sterimol/B1: 2.50972	Sterimol/B2: 2.56829	Sterimol/B3: 3.76654
Sterimol/B4: 6.74474	Sterimol/L: 19.0452

Surface and Volume Properties
Accessible surface: 614.856	Positive charged surface: 418.943	Negative charged surface: 195.913	Volume: 312.5
Hydrophobic surface: 435.335	Hydrophilic surface: 179.521

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.