MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00283759

Type: Neutral
Formula: C₁₈H₂₄N₄O₂+2

SMILES:

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

InChI:

InChI=1/C18H22N4O2/c19-17(23)15-7-5-11-21(13-15)9-3-1-2-4-10-22-12-6-8-16(14-22)18(20)24/h5-8,11-14H,1-4,9-10H2,(H2-2,19,20,23,24)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.9161 kcal/mol

Physical Properties
Molecular Weight: 328.416 g/mol	logS: -1.7135	SlogP: 1.2528	Reactive groups: 0

Topological Properties
Globularity: 0.0228493	Sterimol/B1: 2.44813	Sterimol/B2: 3.10276	Sterimol/B3: 3.69321
Sterimol/B4: 6.52134	Sterimol/L: 20.6839

Surface and Volume Properties
Accessible surface: 618.724	Positive charged surface: 456.128	Negative charged surface: 162.597	Volume: 328.375
Hydrophobic surface: 356.186	Hydrophilic surface: 262.538

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.