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MMsINC code: MMs02200704

Type: Neutral
Formula: C₁₇H₂₂N₄O₂+2

SMILES:

O=C(N)c1ccc[n+](c1)CCCCC[n+]1cc(ccc1)C(=O)N

InChI:

InChI=1/C17H20N4O2/c18-16(22)14-6-4-10-20(12-14)8-2-1-3-9-21-11-5-7-15(13-21)17(19)23/h4-7,10-13H,1-3,8-9H2,(H2-2,18,19,22,23)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.9739 kcal/mol

Physical Properties
Molecular Weight: 314.389 g/mol	logS: -1.51173	SlogP: 0.8627	Reactive groups: 0

Topological Properties
Globularity: 0.0517393	Sterimol/B1: 2.21103	Sterimol/B2: 2.79493	Sterimol/B3: 4.81344
Sterimol/B4: 5.99838	Sterimol/L: 17.9756

Surface and Volume Properties
Accessible surface: 590.137	Positive charged surface: 430.208	Negative charged surface: 159.929	Volume: 312.5
Hydrophobic surface: 326.902	Hydrophilic surface: 263.235

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