MMsINC Database Search


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MMsINC code: MMs02171129

Type: Neutral
Formula: C₁₉H₂₃F₃N₄O

SMILES:

FC(F)(F)c1nc2c(cccc2)c(N2CCN(CC2)C(=O)NCCCC)c1

InChI:

InChI=1/C19H23F3N4O/c1-2-3-8-23-18(27)26-11-9-25(10-12-26)16-13-17(19(20,21)22)24-15-7-5-4-6-14(15)16/h4-7,13H,2-3,8-12H2,1H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.468 kcal/mol

Physical Properties
Molecular Weight: 380.414 g/mol	logS: -4.21114	SlogP: 4.1968	Reactive groups: 0

Topological Properties
Globularity: 0.0660494	Sterimol/B1: 2.21615	Sterimol/B2: 5.08799	Sterimol/B3: 5.59829
Sterimol/B4: 5.72911	Sterimol/L: 19.0096

Surface and Volume Properties
Accessible surface: 639.555	Positive charged surface: 397.796	Negative charged surface: 238.611	Volume: 349.875
Hydrophobic surface: 442.384	Hydrophilic surface: 197.171

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.