MMsINC Database Search


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MMsINC code: MMs01936669

Type: Neutral
Formula: C₂₃H₂₂FN₅O

SMILES:

Fc1ccccc1C1CC(=O)c2c(nc(nc2)N2CCN(CC2)c2ncccc2)C1

InChI:

InChI=1/C23H22FN5O/c24-19-6-2-1-5-17(19)16-13-20-18(21(30)14-16)15-26-23(27-20)29-11-9-28(10-12-29)22-7-3-4-8-25-22/h1-8,15-16H,9-14H2/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=157.531 kcal/mol

Physical Properties
Molecular Weight: 403.461 g/mol	logS: -4.26313	SlogP: 3.24997	Reactive groups: 0

Topological Properties
Globularity: 0.0386048	Sterimol/B1: 2.35316	Sterimol/B2: 2.39792	Sterimol/B3: 4.87238
Sterimol/B4: 7.65941	Sterimol/L: 20.4948

Surface and Volume Properties
Accessible surface: 667.505	Positive charged surface: 459.549	Negative charged surface: 207.956	Volume: 376.5
Hydrophobic surface: 576.511	Hydrophilic surface: 90.994

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.