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MMsINC code: MMs01811616

Type: Ionized
Formula: C₁₈H₂₁N₄O₄-

SMILES:

O=C1N(N=Nc2c1cccc2)CC1CCC(CC1)C(=O)NCCC(=O)[O-]

InChI:

InChI=1/C18H22N4O4/c23-16(24)9-10-19-17(25)13-7-5-12(6-8-13)11-22-18(26)14-3-1-2-4-15(14)20-21-22/h1-4,12-13H,5-11H2,(H,19,25)(H,23,24)/p-1/t12-,13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.82 kcal/mol

Physical Properties
Molecular Weight: 357.39 g/mol	logS: -2.85423	SlogP: 1.2037	Reactive groups: 0

Topological Properties
Globularity: 0.074188	Sterimol/B1: 2.94873	Sterimol/B2: 3.52249	Sterimol/B3: 3.82331
Sterimol/B4: 8.03291	Sterimol/L: 17.6084

Surface and Volume Properties
Accessible surface: 610.812	Positive charged surface: 361.436	Negative charged surface: 249.376	Volume: 331.375
Hydrophobic surface: 451.4	Hydrophilic surface: 159.412

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

MMs01811615
IBS-ZINC02235626