MMsINC Database Search


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MMsINC code: MMs00250657

Type: Neutral
Formula: C₂₂H₁₉FN₆O

SMILES:

Fc1cc(ccc1)C(=O)N1CCN(CC1)c1ncnc2n(ncc12)-c1ccccc1

InChI:

InChI=1/C22H19FN6O/c23-17-6-4-5-16(13-17)22(30)28-11-9-27(10-12-28)20-19-14-26-29(21(19)25-15-24-20)18-7-2-1-3-8-18/h1-8,13-15H,9-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=176.363 kcal/mol

Physical Properties
Molecular Weight: 402.433 g/mol	logS: -5.5698	SlogP: 2.917	Reactive groups: 0

Topological Properties
Globularity: 0.0406616	Sterimol/B1: 3.68424	Sterimol/B2: 4.25054	Sterimol/B3: 4.56236
Sterimol/B4: 4.58393	Sterimol/L: 20.6456

Surface and Volume Properties
Accessible surface: 644.146	Positive charged surface: 403.254	Negative charged surface: 236.482	Volume: 369.25
Hydrophobic surface: 539.601	Hydrophilic surface: 104.545

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.