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MMsINC code: MMs00100709

Type: Ionized
Formula: C₁₄H₂₁N₄O₂+

SMILES:

O=C(NCC[NH+]1CCCCC1)c1ccc(nc1)\C=N\O

InChI:

InChI=1/C14H20N4O2/c19-14(12-4-5-13(11-17-20)16-10-12)15-6-9-18-7-2-1-3-8-18/h4-5,10-11,20H,1-3,6-9H2,(H,15,19)/p+1/b17-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.725 kcal/mol

Physical Properties
Molecular Weight: 277.348 g/mol	logS: -0.87477	SlogP: -0.3117	Reactive groups: 0

Topological Properties
Globularity: 0.0349306	Sterimol/B1: 2.46711	Sterimol/B2: 2.88162	Sterimol/B3: 4.02275
Sterimol/B4: 5.41449	Sterimol/L: 18.9228

Surface and Volume Properties
Accessible surface: 550.827	Positive charged surface: 416.554	Negative charged surface: 134.273	Volume: 278.625
Hydrophobic surface: 364.805	Hydrophilic surface: 186.022

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00100708
ASINEX-ZINC00255980