MMsINC Database Search


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MMsINC code: MMs00269680

Type: Ionized
Formula: C₁₆H₂₀N₅O₂+

SMILES:

O=C1N(C)C(=O)N(c2nc([nH]c12)C[NH2+]CCc1ccccc1)C

InChI:

InChI=1/C16H19N5O2/c1-20-14-13(15(22)21(2)16(20)23)18-12(19-14)10-17-9-8-11-6-4-3-5-7-11/h3-7,17H,8-10H2,1-2H3,(H,18,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-8.77299 kcal/mol

Physical Properties
Molecular Weight: 314.369 g/mol	logS: -2.17162	SlogP: 0.62397	Reactive groups: 0

Topological Properties
Globularity: 0.0327953	Sterimol/B1: 2.23752	Sterimol/B2: 3.34094	Sterimol/B3: 3.97129
Sterimol/B4: 6.92115	Sterimol/L: 19.1182

Surface and Volume Properties
Accessible surface: 595.87	Positive charged surface: 439.87	Negative charged surface: 156	Volume: 304.75
Hydrophobic surface: 443.945	Hydrophilic surface: 151.925

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:

MMs00269679
ASINEX-ZINC02346271