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MMsINC code: MMs02039334

Type: Neutral
Formula: C₂₁H₂₁F₃N₄O₂

SMILES:

FC(F)(F)Oc1ccc(NC(=O)CN2CCC(CC2)c2[nH]c3c(n2)cccc3)cc1

InChI:

InChI=1/C21H21F3N4O2/c22-21(23,24)30-16-7-5-15(6-8-16)25-19(29)13-28-11-9-14(10-12-28)20-26-17-3-1-2-4-18(17)27-20/h1-8,14H,9-13H2,(H,25,29)(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.139 kcal/mol

Physical Properties
Molecular Weight: 418.419 g/mol	logS: -5.18202	SlogP: 4.6995	Reactive groups: 0

Topological Properties
Globularity: 0.0266895	Sterimol/B1: 2.79252	Sterimol/B2: 3.26397	Sterimol/B3: 3.52454
Sterimol/B4: 7.50815	Sterimol/L: 20.8429

Surface and Volume Properties
Accessible surface: 677.91	Positive charged surface: 388.74	Negative charged surface: 289.171	Volume: 365.875
Hydrophobic surface: 485.263	Hydrophilic surface: 192.647

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs02039335
IFLAB-ZINC04315265