MMsINC Database Search


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

MMsINC code: MMs02841566

Type: Ionized
Formula: C₂₂H₂₆NO₂+

SMILES:

O(C(=O)C1c2c(-c3c1cccc3)cccc2)C1CC([NH+](C)C(C1)C)C

InChI:

InChI=1/C22H25NO2/c1-14-12-16(13-15(2)23(14)3)25-22(24)21-19-10-6-4-8-17(19)18-9-5-7-11-20(18)21/h4-11,14-16,21H,12-13H2,1-3H3/p+1/t14-,15+,16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6104 kcal/mol

Physical Properties
Molecular Weight: 336.455 g/mol	logS: -5.33172	SlogP: 2.7962	Reactive groups: 0

Topological Properties
Globularity: 0.115414	Sterimol/B1: 2.30082	Sterimol/B2: 4.54378	Sterimol/B3: 6.49674
Sterimol/B4: 6.82968	Sterimol/L: 16.1083

Surface and Volume Properties
Accessible surface: 606.29	Positive charged surface: 403.728	Negative charged surface: 192.61	Volume: 351.875
Hydrophobic surface: 521.922	Hydrophilic surface: 84.368

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs02841565
PUBCHEM-ZINC01999089