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MMsINC code: MMs02039345

Type: Ionized
Formula: C₁₉H₂₁FN₃+

SMILES:

Fc1ccc(cc1)C[NH+]1CCC(CC1)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C19H20FN3/c20-16-7-5-14(6-8-16)13-23-11-9-15(10-12-23)19-21-17-3-1-2-4-18(17)22-19/h1-8,15H,9-13H2,(H,21,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.4094 kcal/mol

Physical Properties
Molecular Weight: 310.396 g/mol	logS: -4.03475	SlogP: 2.9309	Reactive groups: 0

Topological Properties
Globularity: 0.0726842	Sterimol/B1: 2.66655	Sterimol/B2: 3.55632	Sterimol/B3: 3.9924
Sterimol/B4: 5.77208	Sterimol/L: 17.8746

Surface and Volume Properties
Accessible surface: 578.246	Positive charged surface: 367.195	Negative charged surface: 211.051	Volume: 310.5
Hydrophobic surface: 517.783	Hydrophilic surface: 60.463

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Parent related molecule:

MMs02039343
IFLAB-ZINC04315271