MMsINC Database Search


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MMsINC code: MMs00439368

Type: Ionized
Formula: C₁₆H₂₅N₄O+

SMILES:

OCCNc1nc2c(n1CC[NH+]1CCCCC1)cccc2

InChI:

InChI=1/C16H24N4O/c21-13-8-17-16-18-14-6-2-3-7-15(14)20(16)12-11-19-9-4-1-5-10-19/h2-3,6-7,21H,1,4-5,8-13H2,(H,17,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.3094 kcal/mol

Physical Properties
Molecular Weight: 289.403 g/mol	logS: -2.5219	SlogP: 0.7757	Reactive groups: 0

Topological Properties
Globularity: 0.0750899	Sterimol/B1: 3.0431	Sterimol/B2: 3.09062	Sterimol/B3: 3.75248
Sterimol/B4: 9.97664	Sterimol/L: 14.7009

Surface and Volume Properties
Accessible surface: 556.331	Positive charged surface: 431.732	Negative charged surface: 124.599	Volume: 303
Hydrophobic surface: 457.927	Hydrophilic surface: 98.404

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

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Parent related molecule:

MMs00439367
ASINEX-ZINC05027704