MMsINC Database Search


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MMsINC code: MMs00983576

Type: Neutral
Formula: C₂₂H₂₀FN₇O

SMILES:

Fc1ccc(NC(=O)N2CCN(CC2)C2=Nn3c(nnc3-c3ccccc3)C=C2)cc1

InChI:

InChI=1/C22H20FN7O/c23-17-6-8-18(9-7-17)24-22(31)29-14-12-28(13-15-29)20-11-10-19-25-26-21(30(19)27-20)16-4-2-1-3-5-16/h1-11H,12-15H2,(H,24,31)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.587 kcal/mol

Physical Properties
Molecular Weight: 417.448 g/mol	logS: -5.47184	SlogP: 3.1223	Reactive groups: 0

Topological Properties
Globularity: 0.0153982	Sterimol/B1: 2.54055	Sterimol/B2: 2.91643	Sterimol/B3: 3.38499
Sterimol/B4: 9.49142	Sterimol/L: 20.3179

Surface and Volume Properties
Accessible surface: 676.442	Positive charged surface: 388.634	Negative charged surface: 287.808	Volume: 381.375
Hydrophobic surface: 572.544	Hydrophilic surface: 103.898

Pharmacophoric Properties
Hydrogen bond donors: 1	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.