MMsINC Database Search


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MMsINC code: MMs01971042

Type: Neutral
Formula: C₁₈H₂₂F₃N₃O₂

SMILES:

FC(F)(F)C1(N=C(N(CCC)C1=O)c1ccccc1)NC(=O)CCCC

InChI:

InChI=1/C18H22F3N3O2/c1-3-5-11-14(25)22-17(18(19,20)21)16(26)24(12-4-2)15(23-17)13-9-7-6-8-10-13/h6-10H,3-5,11-12H2,1-2H3,(H,22,25)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.5647 kcal/mol

Physical Properties
Molecular Weight: 369.387 g/mol	logS: -5.13601	SlogP: 3.6703	Reactive groups: 1

Topological Properties
Globularity: 0.09716	Sterimol/B1: 3.5782	Sterimol/B2: 5.17834	Sterimol/B3: 5.21775
Sterimol/B4: 5.45571	Sterimol/L: 17.7748

Surface and Volume Properties
Accessible surface: 617.55	Positive charged surface: 372.656	Negative charged surface: 244.894	Volume: 331.5
Hydrophobic surface: 432.609	Hydrophilic surface: 184.941

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.