MMsINC Database Search


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MMsINC code: MMs02797900

Type: Neutral
Formula: C₁₇H₁₉N₃O₂

SMILES:

O1CCN(CC1)C(=O)c1cccnc1Nc1cc(ccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.817 kcal/mol

Physical Properties
Molecular Weight: 297.358 g/mol	logS: -2.86386	SlogP: 2.60602	Reactive groups: 0

Topological Properties
Globularity: 0.0755353	Sterimol/B1: 2.28892	Sterimol/B2: 3.51985	Sterimol/B3: 4.30947
Sterimol/B4: 8.43003	Sterimol/L: 14.0738

Surface and Volume Properties
Accessible surface: 543.244	Positive charged surface: 392.243	Negative charged surface: 151.001	Volume: 291.625
Hydrophobic surface: 487.768	Hydrophilic surface: 55.476

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.