MMsINC Database Search


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MMsINC code: MMs00483372

Type: Neutral
Formula: C₁₇H₁₉N₃O₄

SMILES:

Oc1ccc(cc1)CC(NC(OCc1ccccc1)=O)C(=O)NN

InChI:

InChI=1/C17H19N3O4/c18-20-16(22)15(10-12-6-8-14(21)9-7-12)19-17(23)24-11-13-4-2-1-3-5-13/h1-9,15,21H,10-11,18H2,(H,19,23)(H,20,22)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8741 kcal/mol

Physical Properties
Molecular Weight: 329.356 g/mol	logS: -3.33374	SlogP: 1.48597	Reactive groups: 0

Topological Properties
Globularity: 0.0641208	Sterimol/B1: 2.94907	Sterimol/B2: 4.00645	Sterimol/B3: 6.45859
Sterimol/B4: 7.08455	Sterimol/L: 14.6728

Surface and Volume Properties
Accessible surface: 610.455	Positive charged surface: 361.273	Negative charged surface: 249.181	Volume: 308.5
Hydrophobic surface: 389.483	Hydrophilic surface: 220.972

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