MMsINC Database Search


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MMsINC code: MMs00900248

Type: Neutral
Formula: C₂₁H₁₉FN₄

SMILES:

Fc1ccc(-n2cc(c3c2ncnc3NC(C)C)-c2ccccc2)cc1

InChI:

InChI=1/C21H19FN4/c1-14(2)25-20-19-18(15-6-4-3-5-7-15)12-26(21(19)24-13-23-20)17-10-8-16(22)9-11-17/h3-14H,1-2H3,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.339 kcal/mol

Physical Properties
Molecular Weight: 346.409 g/mol	logS: -7.01607	SlogP: 5.0469	Reactive groups: 0

Topological Properties
Globularity: 0.071687	Sterimol/B1: 2.24729	Sterimol/B2: 3.17613	Sterimol/B3: 4.43966
Sterimol/B4: 8.52559	Sterimol/L: 16.1817

Surface and Volume Properties
Accessible surface: 595.124	Positive charged surface: 358.565	Negative charged surface: 232.013	Volume: 335.875
Hydrophobic surface: 499.528	Hydrophilic surface: 95.596

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.