MMsINC Database Search


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MMsINC code: MMs01149684

Type: Neutral
Formula: C₂₁H₂₂FN₃O

SMILES:

Fc1ccc(cc1)-c1nn(c(c1)C(=O)NCCCCC)-c1ccccc1

InChI:

InChI=1/C21H22FN3O/c1-2-3-7-14-23-21(26)20-15-19(16-10-12-17(22)13-11-16)24-25(20)18-8-5-4-6-9-18/h4-6,8-13,15H,2-3,7,14H2,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.9492 kcal/mol

Physical Properties
Molecular Weight: 351.425 g/mol	logS: -6.08742	SlogP: 4.5984	Reactive groups: 0

Topological Properties
Globularity: 0.0218586	Sterimol/B1: 2.87088	Sterimol/B2: 2.98383	Sterimol/B3: 5.70445
Sterimol/B4: 9.03318	Sterimol/L: 18.3112

Surface and Volume Properties
Accessible surface: 658.363	Positive charged surface: 393.703	Negative charged surface: 264.661	Volume: 349.875
Hydrophobic surface: 583.184	Hydrophilic surface: 75.179

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.