MMsINC Database Search


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MMsINC code: MMs00884624

Type: Neutral
Formula: C₂₂H₂₂FN₃O₂

SMILES:

Fc1ccc(NC(=O)CN2C(=O)C(=NC23CCCCC3)c2ccccc2)cc1

InChI:

InChI=1/C22H22FN3O2/c23-17-9-11-18(12-10-17)24-19(27)15-26-21(28)20(16-7-3-1-4-8-16)25-22(26)13-5-2-6-14-22/h1,3-4,7-12H,2,5-6,13-15H2,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.7495 kcal/mol

Physical Properties
Molecular Weight: 379.435 g/mol	logS: -5.81849	SlogP: 3.7561	Reactive groups: 0

Topological Properties
Globularity: 0.116461	Sterimol/B1: 2.99533	Sterimol/B2: 3.50405	Sterimol/B3: 4.69269
Sterimol/B4: 9.01306	Sterimol/L: 17.2465

Surface and Volume Properties
Accessible surface: 636.758	Positive charged surface: 384.554	Negative charged surface: 252.204	Volume: 361.375
Hydrophobic surface: 573.245	Hydrophilic surface: 63.513

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.