MMsINC Database Search


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

MMsINC code: MMs01820137

Type: Ionized
Formula: C₂₃H₂₈N₃O+

SMILES:

O=C(CN1CC[NH+](CC1)Cc1ccccc1)c1c2c(n(C)c1C)cccc2

InChI:

InChI=1/C23H27N3O/c1-18-23(20-10-6-7-11-21(20)24(18)2)22(27)17-26-14-12-25(13-15-26)16-19-8-4-3-5-9-19/h3-11H,12-17H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.541 kcal/mol

Physical Properties
Molecular Weight: 362.497 g/mol	logS: -3.87522	SlogP: 2.69572	Reactive groups: 0

Topological Properties
Globularity: 0.0902044	Sterimol/B1: 2.34748	Sterimol/B2: 2.92308	Sterimol/B3: 6.05407
Sterimol/B4: 7.9046	Sterimol/L: 17.139

Surface and Volume Properties
Accessible surface: 664.934	Positive charged surface: 451.384	Negative charged surface: 208.831	Volume: 384.875
Hydrophobic surface: 609.096	Hydrophilic surface: 55.838

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01820136
IBS-ZINC02271064