MMsINC Database Search


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MMsINC code: MMs02166445

Type: Ionized
Formula: C₂₁H₂₆F₃N₄O+

SMILES:

FC(F)(F)c1ccc(nc1)N1CC[NH+](CC1)CC(=O)Nc1ccc(cc1)C(C)C

InChI:

InChI=1/C21H25F3N4O/c1-15(2)16-3-6-18(7-4-16)26-20(29)14-27-9-11-28(12-10-27)19-8-5-17(13-25-19)21(22,23)24/h3-8,13,15H,9-12,14H2,1-2H3,(H,26,29)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.187 kcal/mol

Physical Properties
Molecular Weight: 407.46 g/mol	logS: -4.94509	SlogP: 2.8789	Reactive groups: 0

Topological Properties
Globularity: 0.0299486	Sterimol/B1: 2.41487	Sterimol/B2: 2.94818	Sterimol/B3: 4.3901
Sterimol/B4: 6.22664	Sterimol/L: 22.924

Surface and Volume Properties
Accessible surface: 694.849	Positive charged surface: 447.049	Negative charged surface: 247.8	Volume: 383.5
Hydrophobic surface: 477.299	Hydrophilic surface: 217.55

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

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Parent related molecule:

MMs02166444
MAYBRIDGE-ZINC04324246