MMsINC Database Search


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MMsINC code: MMs02120924

Type: Neutral
Formula: C₁₇H₁₉N₃O₂

SMILES:

O1CCN(CC1)c1ncc(NC(=O)c2ccccc2C)cc1

InChI:

InChI=1/C17H19N3O2/c1-13-4-2-3-5-15(13)17(21)19-14-6-7-16(18-12-14)20-8-10-22-11-9-20/h2-7,12H,8-11H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.039 kcal/mol

Physical Properties
Molecular Weight: 297.358 g/mol	logS: -3.1008	SlogP: 2.47892	Reactive groups: 0

Topological Properties
Globularity: 0.035671	Sterimol/B1: 2.137	Sterimol/B2: 2.44921	Sterimol/B3: 4.14035
Sterimol/B4: 6.27557	Sterimol/L: 17.4735

Surface and Volume Properties
Accessible surface: 545.875	Positive charged surface: 398.442	Negative charged surface: 147.432	Volume: 290
Hydrophobic surface: 485.083	Hydrophilic surface: 60.792

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.