MMsINC Database Search


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MMsINC code: MMs00839524

Type: Neutral
Formula: C₁₇H₂₁FN₄

SMILES:

Fc1cnc(nc1N1CCCCC1)Nc1cccc(C)c1C

InChI:

InChI=1/C17H21FN4/c1-12-7-6-8-15(13(12)2)20-17-19-11-14(18)16(21-17)22-9-4-3-5-10-22/h6-8,11H,3-5,9-10H2,1-2H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.465 kcal/mol

Physical Properties
Molecular Weight: 300.381 g/mol	logS: -4.43199	SlogP: 3.96644	Reactive groups: 0

Topological Properties
Globularity: 0.0284124	Sterimol/B1: 2.91163	Sterimol/B2: 3.20268	Sterimol/B3: 3.34507
Sterimol/B4: 6.04581	Sterimol/L: 16.6529

Surface and Volume Properties
Accessible surface: 543.397	Positive charged surface: 391.039	Negative charged surface: 152.357	Volume: 294.75
Hydrophobic surface: 497.918	Hydrophilic surface: 45.479

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.