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MMsINC code: MMs01028056

Type: Ionized
Formula: C₁₇H₂₆N₅O₂+

SMILES:

O=C1N(N=C(n2c1ccc2)C)CC(=O)NCCC[NH+]1CCCCC1

InChI:

InChI=1/C17H25N5O2/c1-14-19-22(17(24)15-7-5-12-21(14)15)13-16(23)18-8-6-11-20-9-3-2-4-10-20/h5,7,12H,2-4,6,8-11,13H2,1H3,(H,18,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.8814 kcal/mol

Physical Properties
Molecular Weight: 332.428 g/mol	logS: -1.66736	SlogP: -0.2995	Reactive groups: 0

Topological Properties
Globularity: 0.0435434	Sterimol/B1: 2.52669	Sterimol/B2: 3.16867	Sterimol/B3: 4.07321
Sterimol/B4: 6.87691	Sterimol/L: 18.8182

Surface and Volume Properties
Accessible surface: 623.465	Positive charged surface: 454.367	Negative charged surface: 169.098	Volume: 333.125
Hydrophobic surface: 479.779	Hydrophilic surface: 143.686

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs01028055
CHEMDIV-ZINC06799603