MMsINC Database Search


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

MMsINC code: MMs02627151

Type: Neutral
Formula: C₂₁H₂₆NO₃+

SMILES:

O1c2cc(ccc2OC1)C(=O)CC[N+](Cc1cc(cc(c1)C)C)(C)C

InChI:

InChI=1/C21H26NO3/c1-15-9-16(2)11-17(10-15)13-22(3,4)8-7-19(23)18-5-6-20-21(12-18)25-14-24-20/h5-6,9-12H,7-8,13-14H2,1-4H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.725 kcal/mol

Physical Properties
Molecular Weight: 340.443 g/mol	logS: -4.01006	SlogP: 4.14794	Reactive groups: 0

Topological Properties
Globularity: 0.0594859	Sterimol/B1: 2.23587	Sterimol/B2: 3.75816	Sterimol/B3: 4.58984
Sterimol/B4: 7.26698	Sterimol/L: 19.4175

Surface and Volume Properties
Accessible surface: 616.79	Positive charged surface: 432.284	Negative charged surface: 184.505	Volume: 345.875
Hydrophobic surface: 494.15	Hydrophilic surface: 122.64

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.