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MMsINC code: MMs00821207

Type: Ionized
Formula: C₂₄H₃₆N₂O+2

SMILES:

O(CCCCCC)c1ccc(cc1)C[NH+]1CC[NH+](CC1)Cc1ccccc1

InChI:

InChI=1/C24H34N2O/c1-2-3-4-8-19-27-24-13-11-23(12-14-24)21-26-17-15-25(16-18-26)20-22-9-6-5-7-10-22/h5-7,9-14H,2-4,8,15-21H2,1H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.539 kcal/mol

Physical Properties
Molecular Weight: 368.565 g/mol	logS: -5.1472	SlogP: 2.6621	Reactive groups: 0

Topological Properties
Globularity: 0.0316665	Sterimol/B1: 3.34969	Sterimol/B2: 4.02884	Sterimol/B3: 4.62943
Sterimol/B4: 6.96858	Sterimol/L: 22.7127

Surface and Volume Properties
Accessible surface: 756.382	Positive charged surface: 576.428	Negative charged surface: 179.955	Volume: 413.25
Hydrophobic surface: 687.912	Hydrophilic surface: 68.47

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

MMs00821206
CHEMBRIDGE-ZINC04989071