MMsINC Database Search


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MMsINC code: MMs00239845

Type: Neutral
Formula: C₁₇H₁₉N₃O₂

SMILES:

O(C)c1ccc(Nc2ncc(cc2)C(=O)N2CCCC2)cc1

InChI:

InChI=1/C17H19N3O2/c1-22-15-7-5-14(6-8-15)19-16-9-4-13(12-18-16)17(21)20-10-2-3-11-20/h4-9,12H,2-3,10-11H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.513 kcal/mol

Physical Properties
Molecular Weight: 297.358 g/mol	logS: -2.70122	SlogP: 3.0698	Reactive groups: 0

Topological Properties
Globularity: 0.0266841	Sterimol/B1: 3.13297	Sterimol/B2: 3.23204	Sterimol/B3: 3.51257
Sterimol/B4: 5.01034	Sterimol/L: 18.6925

Surface and Volume Properties
Accessible surface: 550.304	Positive charged surface: 403.542	Negative charged surface: 146.762	Volume: 290.375
Hydrophobic surface: 472.815	Hydrophilic surface: 77.489

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.