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MMsINC code: MMs03429267

Type: Ionized
Formula: C₁₇H₁₉FN₃O+

SMILES:

Fc1ccc(cc1)C1CC(=O)C=C(NCCc2[nH+]c[nH]c2)C1

InChI:

InChI=1/C17H18FN3O/c18-14-3-1-12(2-4-14)13-7-16(9-17(22)8-13)20-6-5-15-10-19-11-21-15/h1-4,9-11,13,20H,5-8H2,(H,19,21)/p+1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.9404 kcal/mol

Physical Properties
Molecular Weight: 300.357 g/mol	logS: -2.73391	SlogP: 2.13057	Reactive groups: 1

Topological Properties
Globularity: 0.0606859	Sterimol/B1: 2.50339	Sterimol/B2: 2.78785	Sterimol/B3: 5.08011
Sterimol/B4: 6.24975	Sterimol/L: 18.1394

Surface and Volume Properties
Accessible surface: 565.025	Positive charged surface: 401.386	Negative charged surface: 163.639	Volume: 293.25
Hydrophobic surface: 390.216	Hydrophilic surface: 174.809

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
Chiral centers: 1

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:

MMs03429266
PUBCHEM-ZINC05886594