MMsINC Database Search


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MMsINC code: MMs02163413

Type: Ionized
Formula: C₂₀H₂₁F₃N₅O₂+

SMILES:

FC(F)(F)c1nc(ncc1)N1CC[NH+](CC1)CCCN1C(=O)c2c(cccc2)C1=O

InChI:

InChI=1/C20H20F3N5O2/c21-20(22,23)16-6-7-24-19(25-16)27-12-10-26(11-13-27)8-3-9-28-17(29)14-4-1-2-5-15(14)18(28)30/h1-2,4-7H,3,8-13H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6333 kcal/mol

Physical Properties
Molecular Weight: 420.415 g/mol	logS: -4.59466	SlogP: 1.1981	Reactive groups: 0

Topological Properties
Globularity: 0.0325262	Sterimol/B1: 3.01358	Sterimol/B2: 3.03285	Sterimol/B3: 3.8852
Sterimol/B4: 6.92129	Sterimol/L: 20.366

Surface and Volume Properties
Accessible surface: 676.331	Positive charged surface: 420.174	Negative charged surface: 256.158	Volume: 367.5
Hydrophobic surface: 438.956	Hydrophilic surface: 237.375

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Parent related molecule:

MMs02163412
MAYBRIDGE-ZINC04299616