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MMsINC code: MMs01755333

Type: Ionized
Formula: C₁₈H₂₂N₃O₃-

SMILES:

O=C(Nc1cc2nc(n(c2cc1)C1CCCCC1)C)CCC(=O)[O-]

InChI:

InChI=1/C18H23N3O3/c1-12-19-15-11-13(20-17(22)9-10-18(23)24)7-8-16(15)21(12)14-5-3-2-4-6-14/h7-8,11,14H,2-6,9-10H2,1H3,(H,20,22)(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.1746 kcal/mol

Physical Properties
Molecular Weight: 328.392 g/mol	logS: -3.38424	SlogP: 2.41402	Reactive groups: 0

Topological Properties
Globularity: 0.0411722	Sterimol/B1: 2.54957	Sterimol/B2: 3.64368	Sterimol/B3: 3.646
Sterimol/B4: 7.85694	Sterimol/L: 18.0694

Surface and Volume Properties
Accessible surface: 584.961	Positive charged surface: 376.345	Negative charged surface: 208.616	Volume: 320.125
Hydrophobic surface: 417.905	Hydrophilic surface: 167.056

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

MMs01755332
IBS-ZINC00577475