MMsINC Database Search


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

MMsINC code: MMs01350273

Type: Ionized
Formula: C₂₂H₂₅N₂O₂+

SMILES:

O(C)c1ccc(N2CC[NH+](CC2)Cc2c3c(ccc2O)cccc3)cc1

InChI:

InChI=1/C22H24N2O2/c1-26-19-9-7-18(8-10-19)24-14-12-23(13-15-24)16-21-20-5-3-2-4-17(20)6-11-22(21)25/h2-11,25H,12-16H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.416 kcal/mol

Physical Properties
Molecular Weight: 349.454 g/mol	logS: -4.66884	SlogP: 2.7255	Reactive groups: 0

Topological Properties
Globularity: 0.0573897	Sterimol/B1: 3.14766	Sterimol/B2: 4.38963	Sterimol/B3: 4.45162
Sterimol/B4: 5.20345	Sterimol/L: 20.1643

Surface and Volume Properties
Accessible surface: 629.848	Positive charged surface: 444.171	Negative charged surface: 175.737	Volume: 357.625
Hydrophobic surface: 567.961	Hydrophilic surface: 61.887

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01350272
ENAMINE-ZINC03285372