MMsINC Database Search


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

MMsINC code: MMs00639935

Type: Ionized
Formula: C₂₆H₃₂N₃O+

SMILES:

O(CC)c1ccc(cc1)CNc1ccc(N2CC[NH+](CC2)Cc2ccccc2)cc1

InChI:

InChI=1/C26H31N3O/c1-2-30-26-14-8-22(9-15-26)20-27-24-10-12-25(13-11-24)29-18-16-28(17-19-29)21-23-6-4-3-5-7-23/h3-15,27H,2,16-21H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.294 kcal/mol

Physical Properties
Molecular Weight: 402.562 g/mol	logS: -5.04448	SlogP: 4.1353	Reactive groups: 0

Topological Properties
Globularity: 0.0266515	Sterimol/B1: 3.28443	Sterimol/B2: 3.46764	Sterimol/B3: 4.43651
Sterimol/B4: 5.75999	Sterimol/L: 25.4447

Surface and Volume Properties
Accessible surface: 771.019	Positive charged surface: 541.956	Negative charged surface: 229.063	Volume: 432.875
Hydrophobic surface: 697.293	Hydrophilic surface: 73.726

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

Parent related molecule:

MMs00639934
CHEMBRIDGE-ZINC00679334