MMsINC Database Search


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

MMsINC code: MMs02323542

Type: Neutral
Formula: C₁₈H₂₂N₂O₄+2

SMILES:

O(C(=O)c1ccc[n+](c1)CC[n+]1cc(ccc1)C(OCC)=O)CC

InChI:

InChI=1/C18H22N2O4/c1-3-23-17(21)15-7-5-9-19(13-15)11-12-20-10-6-8-16(14-20)18(22)24-4-2/h5-10,13-14H,3-4,11-12H2,1-2H3/q+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.7245 kcal/mol

Physical Properties
Molecular Weight: 330.384 g/mol	logS: -1.82006	SlogP: 1.848	Reactive groups: 0

Topological Properties
Globularity: 0.0143869	Sterimol/B1: 2.45849	Sterimol/B2: 2.46433	Sterimol/B3: 2.98976
Sterimol/B4: 7.26772	Sterimol/L: 19.9499

Surface and Volume Properties
Accessible surface: 643.132	Positive charged surface: 474.44	Negative charged surface: 168.693	Volume: 326.875
Hydrophobic surface: 460	Hydrophilic surface: 183.132

Pharmacophoric Properties
Hydrogen bond donors: 0	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.