MMsINC Database Search


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

MMsINC code: MMs01309550

Type: Neutral
Formula: C₂₂H₂₆N₃O₃+

SMILES:

O(C)c1ccc(cc1)-c1nn(cc1C(OCC[N+](C)(C)C)=O)-c1ccccc1

InChI:

InChI=1/C22H26N3O3/c1-25(2,3)14-15-28-22(26)20-16-24(18-8-6-5-7-9-18)23-21(20)17-10-12-19(27-4)13-11-17/h5-13,16H,14-15H2,1-4H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.086 kcal/mol

Physical Properties
Molecular Weight: 380.468 g/mol	logS: -4.13359	SlogP: 3.4109	Reactive groups: 0

Topological Properties
Globularity: 0.0556153	Sterimol/B1: 2.38043	Sterimol/B2: 2.54766	Sterimol/B3: 4.67882
Sterimol/B4: 12.273	Sterimol/L: 16.2581

Surface and Volume Properties
Accessible surface: 676.458	Positive charged surface: 479.525	Negative charged surface: 196.933	Volume: 382.5
Hydrophobic surface: 570.353	Hydrophilic surface: 106.105

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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.