MMsINC Database Search


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MMsINC code: MMs02163241

Type: Neutral
Formula: C₁₇H₂₀F₃N₃O₂

SMILES:

FC(F)(F)c1ccc(nc1)NCCNCC(O)COc1ccccc1

InChI:

InChI=1/C17H20F3N3O2/c18-17(19,20)13-6-7-16(23-10-13)22-9-8-21-11-14(24)12-25-15-4-2-1-3-5-15/h1-7,10,14,21,24H,8-9,11-12H2,(H,22,23)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.695 kcal/mol

Physical Properties
Molecular Weight: 355.36 g/mol	logS: -2.70013	SlogP: 2.8533	Reactive groups: 0

Topological Properties
Globularity: 0.0117237	Sterimol/B1: 2.7485	Sterimol/B2: 3.45119	Sterimol/B3: 3.69702
Sterimol/B4: 4.34491	Sterimol/L: 22.3639

Surface and Volume Properties
Accessible surface: 638.051	Positive charged surface: 372.399	Negative charged surface: 265.652	Volume: 320.875
Hydrophobic surface: 420.94	Hydrophilic surface: 217.111

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.