MMsINC Database Search


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MMsINC code: MMs01905170

Type: Neutral
Formula: C₁₉H₁₉N₃O₃

SMILES:

O(CC(=O)N\N=C/1\c2c(N(CC)C\1=O)cccc2)c1ccc(cc1)C

InChI:

InChI=1/C19H19N3O3/c1-3-22-16-7-5-4-6-15(16)18(19(22)24)21-20-17(23)12-25-14-10-8-13(2)9-11-14/h4-11H,3,12H2,1-2H3,(H,20,23)/b21-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.624 kcal/mol

Physical Properties
Molecular Weight: 337.379 g/mol	logS: -4.95984	SlogP: 2.26082	Reactive groups: 0

Topological Properties
Globularity: 0.0107374	Sterimol/B1: 2.09968	Sterimol/B2: 3.47758	Sterimol/B3: 3.49704
Sterimol/B4: 6.52854	Sterimol/L: 20.0841

Surface and Volume Properties
Accessible surface: 621.134	Positive charged surface: 362.561	Negative charged surface: 258.573	Volume: 326
Hydrophobic surface: 479.533	Hydrophilic surface: 141.601

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.