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MMsINC code: MMs02039353

Type: Neutral
Formula: C₁₉H₂₁ClFN₃+2

SMILES:

Clc1cccc(F)c1C[NH+]1CCC(CC1)c1[nH+]c2c([nH]1)cccc2

InChI:

InChI=1/C19H19ClFN3/c20-15-4-3-5-16(21)14(15)12-24-10-8-13(9-11-24)19-22-17-6-1-2-7-18(17)23-19/h1-7,13H,8-12H2,(H,22,23)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.6766 kcal/mol

Physical Properties
Molecular Weight: 345.849 g/mol	logS: -4.74465	SlogP: 3.0034	Reactive groups: 0

Topological Properties
Globularity: 0.0672057	Sterimol/B1: 2.93891	Sterimol/B2: 3.5985	Sterimol/B3: 4.05645
Sterimol/B4: 5.69692	Sterimol/L: 17.8975

Surface and Volume Properties
Accessible surface: 588.005	Positive charged surface: 365.524	Negative charged surface: 222.481	Volume: 326.5
Hydrophobic surface: 512.527	Hydrophilic surface: 75.478

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

MMs02039355
IFLAB-ZINC04315275