MMsINC Database Search


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MMsINC code: MMs02039343

Type: Neutral
Formula: C₁₉H₂₂FN₃+2

SMILES:

Fc1ccc(cc1)C[NH+]1CCC(CC1)c1[nH+]c2c([nH]1)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+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.4969 kcal/mol

Physical Properties
Molecular Weight: 311.404 g/mol	logS: -4.01036	SlogP: 2.35	Reactive groups: 0

Topological Properties
Globularity: 0.075227	Sterimol/B1: 2.65414	Sterimol/B2: 3.88424	Sterimol/B3: 4.01705
Sterimol/B4: 5.64184	Sterimol/L: 18.0386

Surface and Volume Properties
Accessible surface: 579.447	Positive charged surface: 393.406	Negative charged surface: 186.041	Volume: 313.25
Hydrophobic surface: 498.998	Hydrophilic surface: 80.449

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 3
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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Ions/Tautomers related molecules

MMs02039345
IFLAB-ZINC04315271