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MMsINC code: MMs00437134

Type: Neutral
Formula: C₁₆H₂₈N₄O₂+2

SMILES:

O=C(NCCCCC[N+](C)(C)C)c1ccc([n+](c1)C)\C=N\O

InChI:

InChI=1/C16H26N4O2/c1-19-13-14(8-9-15(19)12-18-22)16(21)17-10-6-5-7-11-20(2,3)4/h8-9,12-13H,5-7,10-11H2,1-4H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.0534 kcal/mol

Physical Properties
Molecular Weight: 308.426 g/mol	logS: -0.48956	SlogP: 1.2847	Reactive groups: 0

Topological Properties
Globularity: 0.0191656	Sterimol/B1: 2.68827	Sterimol/B2: 3.5731	Sterimol/B3: 3.57549
Sterimol/B4: 6.92327	Sterimol/L: 20.3266

Surface and Volume Properties
Accessible surface: 626.904	Positive charged surface: 524.97	Negative charged surface: 101.935	Volume: 324.75
Hydrophobic surface: 391.183	Hydrophilic surface: 235.721

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.