MMsINC Database Search


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MMsINC code: MMs00080841

Type: Neutral
Formula: C₁₆H₁₉N₃O₄

SMILES:

O=C1N(N(C)C(C)=C1NC(=O)CCC(OC)=O)c1ccccc1

InChI:

InChI=1/C16H19N3O4/c1-11-15(17-13(20)9-10-14(21)23-3)16(22)19(18(11)2)12-7-5-4-6-8-12/h4-8H,9-10H2,1-3H3,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.005 kcal/mol

Physical Properties
Molecular Weight: 317.345 g/mol	logS: -2.39155	SlogP: 1.1809	Reactive groups: 1

Topological Properties
Globularity: 0.0283269	Sterimol/B1: 2.1391	Sterimol/B2: 2.78931	Sterimol/B3: 3.31836
Sterimol/B4: 8.79707	Sterimol/L: 18.1896

Surface and Volume Properties
Accessible surface: 583.638	Positive charged surface: 401.344	Negative charged surface: 182.294	Volume: 301.375
Hydrophobic surface: 473.273	Hydrophilic surface: 110.365

Pharmacophoric Properties
Hydrogen bond donors: 1	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.