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MMsINC code: MMs02039552

Type: Tautomer
Formula: C₂₀H₂₀F₃N₃

SMILES:

FC(F)(F)c1ccc(cc1)CN1CC(CCC1)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C20H20F3N3/c21-20(22,23)16-9-7-14(8-10-16)12-26-11-3-4-15(13-26)19-24-17-5-1-2-6-18(17)25-19/h1-2,5-10,15H,3-4,11-13H2,(H,24,25)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.1611 kcal/mol

Physical Properties
Molecular Weight: 359.395 g/mol	logS: -4.82071	SlogP: 5.5392	Reactive groups: 0

Topological Properties
Globularity: 0.0467241	Sterimol/B1: 2.96907	Sterimol/B2: 4.03792	Sterimol/B3: 4.26226
Sterimol/B4: 4.61994	Sterimol/L: 19.2031

Surface and Volume Properties
Accessible surface: 610.674	Positive charged surface: 333.44	Negative charged surface: 277.234	Volume: 329.375
Hydrophobic surface: 462.141	Hydrophilic surface: 148.533

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Parent related molecule:

MMs02039551
IFLAB-ZINC04315385