MMsINC Database Search


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

MMsINC code: MMs03215548

Type: Ionized
Formula: C₂₃H₂₉N₂O₂+

SMILES:

Oc1ccc(cc1)-c1n(c2c(cc(O)cc2)c1C)CCCCCC[NH+]1CC1

InChI:

InChI=1/C23H28N2O2/c1-17-21-16-20(27)10-11-22(21)25(13-5-3-2-4-12-24-14-15-24)23(17)18-6-8-19(26)9-7-18/h6-11,16,26-27H,2-5,12-15H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8915 kcal/mol

Physical Properties
Molecular Weight: 365.497 g/mol	logS: -4.22996	SlogP: 3.75322	Reactive groups: 1

Topological Properties
Globularity: 0.0603799	Sterimol/B1: 2.49612	Sterimol/B2: 4.56751	Sterimol/B3: 6.67833
Sterimol/B4: 7.69575	Sterimol/L: 17.6553

Surface and Volume Properties
Accessible surface: 688.337	Positive charged surface: 506.69	Negative charged surface: 176.521	Volume: 387
Hydrophobic surface: 570.065	Hydrophilic surface: 118.272

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs03215547
PUBCHEM-ZINC05159768