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MMsINC code: MMs02164209

Type: Ionized
Formula: C₁₉H₂₄N₃O₂+

SMILES:

O(C)c1ccc(N=Nc2cc(C[NH+]3CCCCC3)c(O)cc2)cc1

InChI:

InChI=1/C19H23N3O2/c1-24-18-8-5-16(6-9-18)20-21-17-7-10-19(23)15(13-17)14-22-11-3-2-4-12-22/h5-10,13,23H,2-4,11-12,14H2,1H3/p+1/b21-20+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.9924 kcal/mol

Physical Properties
Molecular Weight: 326.42 g/mol	logS: -3.56732	SlogP: 3.6514	Reactive groups: 0

Topological Properties
Globularity: 0.0429266	Sterimol/B1: 2.44077	Sterimol/B2: 3.60198	Sterimol/B3: 3.69315
Sterimol/B4: 6.58764	Sterimol/L: 19.9181

Surface and Volume Properties
Accessible surface: 627.215	Positive charged surface: 464.167	Negative charged surface: 163.048	Volume: 333
Hydrophobic surface: 571.755	Hydrophilic surface: 55.46

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs02164208
MAYBRIDGE-ZINC04301014