MMsINC Database Search


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MMsINC code: MMs02120922

Type: Ionized
Formula: C₁₈H₂₀F₃N₄O+

SMILES:

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

InChI:

InChI=1/C18H19F3N4O/c1-24-8-10-25(11-9-24)16-7-6-15(12-22-16)23-17(26)13-2-4-14(5-3-13)18(19,20)21/h2-7,12H,8-11H2,1H3,(H,23,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.912 kcal/mol

Physical Properties
Molecular Weight: 365.379 g/mol	logS: -3.41429	SlogP: 1.9989	Reactive groups: 0

Topological Properties
Globularity: 0.0291913	Sterimol/B1: 2.29443	Sterimol/B2: 2.56454	Sterimol/B3: 4.67304
Sterimol/B4: 5.21756	Sterimol/L: 20.1194

Surface and Volume Properties
Accessible surface: 615.724	Positive charged surface: 399.968	Negative charged surface: 215.756	Volume: 332.5
Hydrophobic surface: 403.098	Hydrophilic surface: 212.626

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:

MMs02120921
KEYORGANICS-ZINC04072865