MMsINC Database Search


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MMsINC code: MMs00248685

Type: Neutral
Formula: C₁₈H₂₄F₃N₃O₂

SMILES:

FC(F)(F)C(=O)N(C(C(=O)NC1CCCCC1)c1ccncc1)C(C)C

InChI:

InChI=1/C18H24F3N3O2/c1-12(2)24(17(26)18(19,20)21)15(13-8-10-22-11-9-13)16(25)23-14-6-4-3-5-7-14/h8-12,14-15H,3-7H2,1-2H3,(H,23,25)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=172.818 kcal/mol

Physical Properties
Molecular Weight: 371.403 g/mol	logS: -3.548	SlogP: 3.8863	Reactive groups: 0

Topological Properties
Globularity: 0.193652	Sterimol/B1: 2.27735	Sterimol/B2: 4.25481	Sterimol/B3: 6.81512
Sterimol/B4: 6.82285	Sterimol/L: 13.8981

Surface and Volume Properties
Accessible surface: 563.432	Positive charged surface: 364	Negative charged surface: 199.432	Volume: 331.5
Hydrophobic surface: 388.569	Hydrophilic surface: 174.863

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.