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MMsINC code: MMs01391343

Type: Neutral
Formula: C₁₈H₂₅F₃N₅O₃+

SMILES:

FC(F)(F)CNC(=O)CN1C(=O)c2n(c[nH+]c2N(CCCC)C1=O)C1CCCC1

InChI:

InChI=1/C18H24F3N5O3/c1-2-3-8-24-15-14(26(11-23-15)12-6-4-5-7-12)16(28)25(17(24)29)9-13(27)22-10-18(19,20)21/h11-12H,2-10H2,1H3,(H,22,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.5287 kcal/mol

Physical Properties
Molecular Weight: 416.424 g/mol	logS: -3.91962	SlogP: 2.7935	Reactive groups: 0

Topological Properties
Globularity: 0.0841379	Sterimol/B1: 2.16552	Sterimol/B2: 3.07019	Sterimol/B3: 3.75652
Sterimol/B4: 11.9194	Sterimol/L: 16.4066

Surface and Volume Properties
Accessible surface: 667.857	Positive charged surface: 451.934	Negative charged surface: 215.924	Volume: 364.75
Hydrophobic surface: 402.981	Hydrophilic surface: 264.876

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

MMs01391344
ENAMINE-ZINC03353896