MMsINC Database Search


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MMsINC code: MMs02145804

Type: Neutral
Formula: C₁₈H₁₈F₃N₃O

SMILES:

FC(F)(F)c1ccc(nc1)N1CCC(CC1)C(=O)Nc1ccccc1

InChI:

InChI=1/C18H18F3N3O/c19-18(20,21)14-6-7-16(22-12-14)24-10-8-13(9-11-24)17(25)23-15-4-2-1-3-5-15/h1-7,12-13H,8-11H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.123 kcal/mol

Physical Properties
Molecular Weight: 349.356 g/mol	logS: -3.72725	SlogP: 4.267	Reactive groups: 0

Topological Properties
Globularity: 0.0425987	Sterimol/B1: 3.28695	Sterimol/B2: 3.3468	Sterimol/B3: 4.03583
Sterimol/B4: 4.14795	Sterimol/L: 19.275

Surface and Volume Properties
Accessible surface: 578.434	Positive charged surface: 329.805	Negative charged surface: 248.629	Volume: 309
Hydrophobic surface: 421.624	Hydrophilic surface: 156.81

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.