MMsINC Database Search


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MMsINC code: MMs01363350

Type: Neutral
Formula: C₂₂H₂₃FN₄O

SMILES:

Fc1ccccc1N1CCN(CC1)C(=O)c1ccc(-n2nc(cc2C)C)cc1

InChI:

InChI=1/C22H23FN4O/c1-16-15-17(2)27(24-16)19-9-7-18(8-10-19)22(28)26-13-11-25(12-14-26)21-6-4-3-5-20(21)23/h3-10,15H,11-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=194.875 kcal/mol

Physical Properties
Molecular Weight: 378.451 g/mol	logS: -4.37128	SlogP: 3.59064	Reactive groups: 0

Topological Properties
Globularity: 0.0520555	Sterimol/B1: 2.26296	Sterimol/B2: 3.61312	Sterimol/B3: 4.519
Sterimol/B4: 8.48619	Sterimol/L: 18.6756

Surface and Volume Properties
Accessible surface: 658.467	Positive charged surface: 403.084	Negative charged surface: 255.383	Volume: 365.375
Hydrophobic surface: 596.531	Hydrophilic surface: 61.936

Pharmacophoric Properties
Hydrogen bond donors: 0	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.