MMsINC Database Search


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MMsINC code: MMs00421990

Type: Neutral
Formula: C₁₇H₁₉N₃O₃

SMILES:

O(CCNC(=O)/C(/NC(=O)c1ccccc1)=C\c1[nH]ccc1)C

InChI:

InChI=1/C17H19N3O3/c1-23-11-10-19-17(22)15(12-14-8-5-9-18-14)20-16(21)13-6-3-2-4-7-13/h2-9,12,18H,10-11H2,1H3,(H,19,22)(H,20,21)/b15-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.5196 kcal/mol

Physical Properties
Molecular Weight: 313.357 g/mol	logS: -2.78163	SlogP: 1.5482	Reactive groups: 0

Topological Properties
Globularity: 0.0420512	Sterimol/B1: 2.88264	Sterimol/B2: 3.85148	Sterimol/B3: 4.42628
Sterimol/B4: 7.2171	Sterimol/L: 17.1791

Surface and Volume Properties
Accessible surface: 588.273	Positive charged surface: 371.167	Negative charged surface: 217.106	Volume: 304.375
Hydrophobic surface: 489.406	Hydrophilic surface: 98.867

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.