MMsINC Database Search


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MMsINC code: MMs00519310

Type: Neutral
Formula: C₁₉H₁₉N₃O₃

SMILES:

o1c2c(nc1N1CCN(CC1)C(=O)c1ccccc1OC)cccc2

InChI:

InChI=1/C19H19N3O3/c1-24-16-8-4-2-6-14(16)18(23)21-10-12-22(13-11-21)19-20-15-7-3-5-9-17(15)25-19/h2-9H,10-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.588 kcal/mol

Physical Properties
Molecular Weight: 337.379 g/mol	logS: -4.57774	SlogP: 2.7988	Reactive groups: 0

Topological Properties
Globularity: 0.119202	Sterimol/B1: 2.54111	Sterimol/B2: 2.59331	Sterimol/B3: 6.60499
Sterimol/B4: 7.18366	Sterimol/L: 16.8586

Surface and Volume Properties
Accessible surface: 589.53	Positive charged surface: 410.351	Negative charged surface: 179.18	Volume: 319.875
Hydrophobic surface: 508.433	Hydrophilic surface: 81.097

Pharmacophoric Properties
Hydrogen bond donors: 0	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.