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MMsINC code: MMs03041359

Type: Ionized
Formula: C₂₆H₃₇N₂O₂+

SMILES:

O(CC)c1cc(ccc1OCC)-c1[nH]c2c(cc(cc2)CCCC)c1CCCC[NH3+]

InChI:

InChI=1/C26H36N2O2/c1-4-7-10-19-12-14-23-22(17-19)21(11-8-9-16-27)26(28-23)20-13-15-24(29-5-2)25(18-20)30-6-3/h12-15,17-18,28H,4-11,16,27H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.3349 kcal/mol

Physical Properties
Molecular Weight: 409.594 g/mol	logS: -6.95026	SlogP: 5.53944	Reactive groups: 0

Topological Properties
Globularity: 0.120112	Sterimol/B1: 3.70116	Sterimol/B2: 6.33289	Sterimol/B3: 6.87443
Sterimol/B4: 6.92299	Sterimol/L: 20.9418

Surface and Volume Properties
Accessible surface: 821.245	Positive charged surface: 640.7	Negative charged surface: 176.716	Volume: 448.25
Hydrophobic surface: 641.326	Hydrophilic surface: 179.919

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: 1	Oprea's lead like rule: 0

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Parent related molecule:

MMs03041358
PUBCHEM-ZINC03685979