MMsINC Database Search


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MMsINC code: MMs02654594

Type: Neutral
Formula: C₁₇H₂₁N₃O₂

SMILES:

o1nc(nc1-c1cc(ccc1)C)CC(=O)NC1CCCCC1

InChI:

InChI=1/C17H21N3O2/c1-12-6-5-7-13(10-12)17-19-15(20-22-17)11-16(21)18-14-8-3-2-4-9-14/h5-7,10,14H,2-4,8-9,11H2,1H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.9983 kcal/mol

Physical Properties
Molecular Weight: 299.374 g/mol	logS: -5.33639	SlogP: 3.03639	Reactive groups: 0

Topological Properties
Globularity: 0.058604	Sterimol/B1: 2.61272	Sterimol/B2: 2.93184	Sterimol/B3: 4.99521
Sterimol/B4: 5.70969	Sterimol/L: 18.1462

Surface and Volume Properties
Accessible surface: 581.502	Positive charged surface: 386.808	Negative charged surface: 194.694	Volume: 297.625
Hydrophobic surface: 490.11	Hydrophilic surface: 91.392

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.