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MMsINC code: MMs00889641

Type: Ionized
Formula: C₁₉H₂₇N₄O₃+

SMILES:

o1c2c(nc1N1CC(CCC1)C(=O)NCC[NH+]1CCOCC1)cccc2

InChI:

InChI=1/C19H26N4O3/c24-18(20-7-9-22-10-12-25-13-11-22)15-4-3-8-23(14-15)19-21-16-5-1-2-6-17(16)26-19/h1-2,5-6,15H,3-4,7-14H2,(H,20,24)/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.5423 kcal/mol

Physical Properties
Molecular Weight: 359.45 g/mol	logS: -3.19045	SlogP: 0.0755	Reactive groups: 0

Topological Properties
Globularity: 0.0501639	Sterimol/B1: 3.33415	Sterimol/B2: 3.48675	Sterimol/B3: 3.80221
Sterimol/B4: 9.05372	Sterimol/L: 18.141

Surface and Volume Properties
Accessible surface: 650.64	Positive charged surface: 512.43	Negative charged surface: 138.21	Volume: 353.875
Hydrophobic surface: 526.3	Hydrophilic surface: 124.34

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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

search links for this molecule:

Parent related molecule:

MMs00889640
CHEMDIV-ZINC02912619