MMsINC Database Search


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MMsINC code: MMs03308909

Type: Neutral
Formula: C₁₆H₂₂N₆O₂+2

SMILES:

O\N=C(\N)/c1cc[n+](cc1)CCCC[n+]1ccc(cc1)/C(=N\O)/N

InChI:

InChI=1/C16H20N6O2/c17-15(19-23)13-3-9-21(10-4-13)7-1-2-8-22-11-5-14(6-12-22)16(18)20-24/h3-6,9-12H,1-2,7-8,17-18H2/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.519 kcal/mol

Physical Properties
Molecular Weight: 330.392 g/mol	logS: -0.9404	SlogP: 0.4638	Reactive groups: 0

Topological Properties
Globularity: 0.0187013	Sterimol/B1: 2.43334	Sterimol/B2: 2.84269	Sterimol/B3: 3.53556
Sterimol/B4: 4.83339	Sterimol/L: 21.7958

Surface and Volume Properties
Accessible surface: 620.652	Positive charged surface: 458.386	Negative charged surface: 162.266	Volume: 315.625
Hydrophobic surface: 294.105	Hydrophilic surface: 326.547

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 2
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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Ions/Tautomers related molecules: no related molecules available.