MMsINC Database Search


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

MMsINC code: MMs01845099

Type: Ionized
Formula: C₂₃H₃₃N₄+

SMILES:

[NH+](CCn1c2c(nc1NCc1ccc(cc1)C(C)C)cccc2)(CC)CC

InChI:

InChI=1/C23H32N4/c1-5-26(6-2)15-16-27-22-10-8-7-9-21(22)25-23(27)24-17-19-11-13-20(14-12-19)18(3)4/h7-14,18H,5-6,15-17H2,1-4H3,(H,24,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.6657 kcal/mol

Physical Properties
Molecular Weight: 365.545 g/mol	logS: -5.89697	SlogP: 4.2293	Reactive groups: 0

Topological Properties
Globularity: 0.0656082	Sterimol/B1: 2.15474	Sterimol/B2: 2.43994	Sterimol/B3: 4.74691
Sterimol/B4: 11.013	Sterimol/L: 18.2004

Surface and Volume Properties
Accessible surface: 686.607	Positive charged surface: 486.506	Negative charged surface: 200.101	Volume: 406.5
Hydrophobic surface: 566.548	Hydrophilic surface: 120.059

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs01845097
IBS-ZINC02367783