MMsINC Database Search


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MMsINC code: MMs03122507

Type: Neutral
Formula: C₂₁H₂₂FN₃O

SMILES:

Fc1ccc(cc1)-c1nn(c(c1)C(=O)N(CC)CC)-c1ccc(cc1)C

InChI:

InChI=1/C21H22FN3O/c1-4-24(5-2)21(26)20-14-19(16-8-10-17(22)11-9-16)23-25(20)18-12-6-15(3)7-13-18/h6-14H,4-5H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.566 kcal/mol

Physical Properties
Molecular Weight: 351.425 g/mol	logS: -5.55035	SlogP: 4.46882	Reactive groups: 0

Topological Properties
Globularity: 0.0630286	Sterimol/B1: 2.1711	Sterimol/B2: 2.36024	Sterimol/B3: 4.5263
Sterimol/B4: 10.2734	Sterimol/L: 16.3713

Surface and Volume Properties
Accessible surface: 612.443	Positive charged surface: 364.087	Negative charged surface: 248.356	Volume: 344.375
Hydrophobic surface: 541.321	Hydrophilic surface: 71.122

Pharmacophoric Properties
Hydrogen bond donors: 0	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.