MMsINC Database Search


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MMsINC code: MMs02166900

Type: Ionized
Formula: C₁₉H₂₃F₃N₅O₂+

SMILES:

FC(F)(F)c1nc(ncc1)N1CC[NH+](CC1)CCNC(=O)c1cc(OC)ccc1

InChI:

InChI=1/C19H22F3N5O2/c1-29-15-4-2-3-14(13-15)17(28)23-7-8-26-9-11-27(12-10-26)18-24-6-5-16(25-18)19(20,21)22/h2-6,13H,7-12H2,1H3,(H,23,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.1624 kcal/mol

Physical Properties
Molecular Weight: 410.42 g/mol	logS: -4.03955	SlogP: 0.9504	Reactive groups: 0

Topological Properties
Globularity: 0.0237814	Sterimol/B1: 2.31474	Sterimol/B2: 3.09412	Sterimol/B3: 4.4511
Sterimol/B4: 5.49777	Sterimol/L: 22.095

Surface and Volume Properties
Accessible surface: 688.827	Positive charged surface: 470.527	Negative charged surface: 218.3	Volume: 368.625
Hydrophobic surface: 479.685	Hydrophilic surface: 209.142

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
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:

Parent related molecule:

MMs02166899
MAYBRIDGE-ZINC04324793