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MMsINC code: MMs03203746

Type: Ionized
Formula: C₁₉H₂₀N₃O+

SMILES:

Oc1ccccc1\C(=N/C(Cc1[nH+]c[nH]c1)C)\c1ccccc1

InChI:

InChI=1/C19H19N3O/c1-14(11-16-12-20-13-21-16)22-19(15-7-3-2-4-8-15)17-9-5-6-10-18(17)23/h2-10,12-14,23H,11H2,1H3,(H,20,21)/p+1/b22-19-/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.5186 kcal/mol

Physical Properties
Molecular Weight: 306.389 g/mol	logS: -4.07984	SlogP: 3.00297	Reactive groups: 0

Topological Properties
Globularity: 0.398432	Sterimol/B1: 2.25231	Sterimol/B2: 5.2634	Sterimol/B3: 6.74958
Sterimol/B4: 7.06685	Sterimol/L: 12.7484

Surface and Volume Properties
Accessible surface: 556.402	Positive charged surface: 397.903	Negative charged surface: 158.499	Volume: 314.75
Hydrophobic surface: 413.225	Hydrophilic surface: 143.177

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs03203745
PUBCHEM-ZINC05115948