MMsINC Database Search


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MMsINC code: MMs03791210

Type: Neutral
Formula: C₁₈H₁₈F₃N₃O

SMILES:

FC(F)(F)c1cc(Nc2ncc(cc2)C(=O)N2CCCCC2)ccc1

InChI:

InChI=1/C18H18F3N3O/c19-18(20,21)14-5-4-6-15(11-14)23-16-8-7-13(12-22-16)17(25)24-9-2-1-3-10-24/h4-8,11-12H,1-3,9-10H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.482 kcal/mol

Physical Properties
Molecular Weight: 349.356 g/mol	logS: -3.90916	SlogP: 4.7816	Reactive groups: 0

Topological Properties
Globularity: 0.0506825	Sterimol/B1: 2.45566	Sterimol/B2: 2.69504	Sterimol/B3: 4.86522
Sterimol/B4: 5.9721	Sterimol/L: 17.94

Surface and Volume Properties
Accessible surface: 571.132	Positive charged surface: 334.196	Negative charged surface: 236.936	Volume: 307.875
Hydrophobic surface: 405.548	Hydrophilic surface: 165.584

Pharmacophoric Properties
Hydrogen bond donors: 1	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.