MMsINC Database Search


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MMsINC code: MMs00523668

Type: Neutral
Formula: C₁₇H₁₇N₃O₂

SMILES:

O(C)c1ccc(cc1)CC(=O)NCc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C17H17N3O2/c1-22-13-8-6-12(7-9-13)10-17(21)18-11-16-19-14-4-2-3-5-15(14)20-16/h2-9H,10-11H2,1H3,(H,18,21)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.6509 kcal/mol

Physical Properties
Molecular Weight: 295.342 g/mol	logS: -3.66228	SlogP: 2.69677	Reactive groups: 0

Topological Properties
Globularity: 0.0261365	Sterimol/B1: 2.76598	Sterimol/B2: 3.46532	Sterimol/B3: 3.75525
Sterimol/B4: 4.76537	Sterimol/L: 19.9354

Surface and Volume Properties
Accessible surface: 578.495	Positive charged surface: 388.197	Negative charged surface: 190.297	Volume: 285
Hydrophobic surface: 469.569	Hydrophilic surface: 108.926

Pharmacophoric Properties
Hydrogen bond donors: 3	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.