MMsINC Database Search


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MMsINC code: MMs01952408

Type: Neutral
Formula: C₂₂H₁₈FN₃O

SMILES:

Fc1ccccc1C(=O)Nc1cc2ncn(c2cc1)CCc1ccccc1

InChI:

InChI=1/C22H18FN3O/c23-19-9-5-4-8-18(19)22(27)25-17-10-11-21-20(14-17)24-15-26(21)13-12-16-6-2-1-3-7-16/h1-11,14-15H,12-13H2,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.0437 kcal/mol

Physical Properties
Molecular Weight: 359.404 g/mol	logS: -5.79293	SlogP: 4.93677	Reactive groups: 0

Topological Properties
Globularity: 0.0209958	Sterimol/B1: 2.73201	Sterimol/B2: 3.31681	Sterimol/B3: 3.36642
Sterimol/B4: 6.22468	Sterimol/L: 20.9495

Surface and Volume Properties
Accessible surface: 626.381	Positive charged surface: 351.844	Negative charged surface: 274.537	Volume: 346
Hydrophobic surface: 563.722	Hydrophilic surface: 62.659

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.