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MMsINC code: MMs00344058

Type: Ionized
Formula: C₁₉H₂₁N₄O₃-

SMILES:

O=C(Nc1nn(c2nc3c(cc(cc3)C)cc12)CCC)CCCC(=O)[O-]

InChI:

InChI=1/C19H22N4O3/c1-3-9-23-19-14(11-13-10-12(2)7-8-15(13)20-19)18(22-23)21-16(24)5-4-6-17(25)26/h7-8,10-11H,3-6,9H2,1-2H3,(H,25,26)(H,21,22,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.912 kcal/mol

Physical Properties
Molecular Weight: 353.402 g/mol	logS: -5.12536	SlogP: 2.42802	Reactive groups: 0

Topological Properties
Globularity: 0.0205355	Sterimol/B1: 2.05991	Sterimol/B2: 2.44859	Sterimol/B3: 3.22773
Sterimol/B4: 12.0661	Sterimol/L: 18.5649

Surface and Volume Properties
Accessible surface: 658.494	Positive charged surface: 413.396	Negative charged surface: 235.029	Volume: 338.375
Hydrophobic surface: 460.615	Hydrophilic surface: 197.879

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
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:

MMs00344057
ASINEX-ZINC04502254