MMsINC Database Search


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MMsINC code: MMs00174649

Type: Neutral
Formula: C₁₇H₁₉N₃O

SMILES:

O(C)c1cc(ccc1)CNc1nc2c(n1CC)cccc2

InChI:

InChI=1/C17H19N3O/c1-3-20-16-10-5-4-9-15(16)19-17(20)18-12-13-7-6-8-14(11-13)21-2/h4-11H,3,12H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.7792 kcal/mol

Physical Properties
Molecular Weight: 281.359 g/mol	logS: -4.24228	SlogP: 4.2097	Reactive groups: 0

Topological Properties
Globularity: 0.0737978	Sterimol/B1: 2.52154	Sterimol/B2: 3.61484	Sterimol/B3: 4.51223
Sterimol/B4: 7.5556	Sterimol/L: 16.8863

Surface and Volume Properties
Accessible surface: 557.469	Positive charged surface: 376.619	Negative charged surface: 180.85	Volume: 289
Hydrophobic surface: 485.101	Hydrophilic surface: 72.368

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.