MMsINC Database Search


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MMsINC code: MMs02111081

Type: Ionized
Formula: C₂₀H₁₉F₇N₃O+

SMILES:

Fc1ccc(N2CC[NH+](CC2)CC(=O)Nc2cc(cc(c2)C(F)(F)F)C(F)(F)F)cc1

InChI:

InChI=1/C20H18F7N3O/c21-15-1-3-17(4-2-15)30-7-5-29(6-8-30)12-18(31)28-16-10-13(19(22,23)24)9-14(11-16)20(25,26)27/h1-4,9-11H,5-8,12H2,(H,28,31)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.325 kcal/mol

Physical Properties
Molecular Weight: 450.378 g/mol	logS: -5.73914	SlogP: 3.8299	Reactive groups: 0

Topological Properties
Globularity: 0.0516561	Sterimol/B1: 2.88762	Sterimol/B2: 4.52279	Sterimol/B3: 5.17158
Sterimol/B4: 5.46144	Sterimol/L: 20.354

Surface and Volume Properties
Accessible surface: 674.573	Positive charged surface: 316.247	Negative charged surface: 358.327	Volume: 363.875
Hydrophobic surface: 400.047	Hydrophilic surface: 274.526

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

MMs02111080
KEYORGANICS-ZINC02582782