MMsINC Database Search


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MMsINC code: MMs01142107

Type: Neutral
Formula: C₂₂H₂₄FN₃O₂

SMILES:

Fc1ccc(cc1)-c1nn(c(c1)C(=O)NCCCCC)-c1ccc(OC)cc1

InChI:

InChI=1/C22H24FN3O2/c1-3-4-5-14-24-22(27)21-15-20(16-6-8-17(23)9-7-16)25-26(21)18-10-12-19(28-2)13-11-18/h6-13,15H,3-5,14H2,1-2H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4007 kcal/mol

Physical Properties
Molecular Weight: 381.451 g/mol	logS: -6.1378	SlogP: 4.607	Reactive groups: 0

Topological Properties
Globularity: 0.0235769	Sterimol/B1: 2.84522	Sterimol/B2: 3.29968	Sterimol/B3: 8.11837
Sterimol/B4: 8.92157	Sterimol/L: 17.6496

Surface and Volume Properties
Accessible surface: 700.529	Positive charged surface: 452.307	Negative charged surface: 248.222	Volume: 374.375
Hydrophobic surface: 615.072	Hydrophilic surface: 85.457

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.