MMsINC Database Search


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MMsINC code: MMs03116266

Type: Neutral
Formula: C₂₂H₂₃F₂N₃O

SMILES:

Fc1ccc(cc1)-c1nn(c(c1)C(=O)N(CCC)CCC)-c1ccc(F)cc1

InChI:

InChI=1/C22H23F2N3O/c1-3-13-26(14-4-2)22(28)21-15-20(16-5-7-17(23)8-6-16)25-27(21)19-11-9-18(24)10-12-19/h5-12,15H,3-4,13-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.067 kcal/mol

Physical Properties
Molecular Weight: 383.442 g/mol	logS: -5.77495	SlogP: 5.0797	Reactive groups: 0

Topological Properties
Globularity: 0.0612976	Sterimol/B1: 2.43739	Sterimol/B2: 3.90321	Sterimol/B3: 4.07011
Sterimol/B4: 9.93048	Sterimol/L: 16.4143

Surface and Volume Properties
Accessible surface: 640.243	Positive charged surface: 363.946	Negative charged surface: 276.297	Volume: 364.375
Hydrophobic surface: 567.844	Hydrophilic surface: 72.399

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.