MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02039332

Type: Neutral
Formula: C₂₁H₂₁F₃N₄O

SMILES:

FC(F)(F)c1ccc(NC(=O)CN2CCC(CC2)c2[nH]c3c(n2)cccc3)cc1

InChI:

InChI=1/C21H21F3N4O/c22-21(23,24)15-5-7-16(8-6-15)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)=95.8962 kcal/mol

Physical Properties
Molecular Weight: 402.42 g/mol	logS: -5.04924	SlogP: 4.7113	Reactive groups: 0

Topological Properties
Globularity: 0.0270255	Sterimol/B1: 2.76571	Sterimol/B2: 3.0698	Sterimol/B3: 3.56452
Sterimol/B4: 7.23295	Sterimol/L: 20.8592

Surface and Volume Properties
Accessible surface: 664.966	Positive charged surface: 379.507	Negative charged surface: 285.459	Volume: 359.25
Hydrophobic surface: 487.468	Hydrophilic surface: 177.498

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

search links for this molecule:

Ions/Tautomers related molecules

MMs02039333
IFLAB-ZINC04315264