MMsINC Database Search


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MMsINC code: MMs02384318

Type: Ionized
Formula: C₂₆H₄₇N₂O+

SMILES:

O(C)c1cc2CCCN(c2cc1)CCCCCCCCCC[NH+](CCCC)CC

InChI:

InChI=1/C26H46N2O/c1-4-6-19-27(5-2)20-13-11-9-7-8-10-12-14-21-28-22-15-16-24-23-25(29-3)17-18-26(24)28/h17-18,23H,4-16,19-22H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.7806 kcal/mol

Physical Properties
Molecular Weight: 403.675 g/mol	logS: -5.86118	SlogP: 5.27347	Reactive groups: 0

Topological Properties
Globularity: 0.02038	Sterimol/B1: 2.1719	Sterimol/B2: 2.83241	Sterimol/B3: 5.04265
Sterimol/B4: 8.83323	Sterimol/L: 25.9584

Surface and Volume Properties
Accessible surface: 860.164	Positive charged surface: 718.564	Negative charged surface: 141.599	Volume: 472.75
Hydrophobic surface: 787.323	Hydrophilic surface: 72.841

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 0

search links for this molecule:

Parent related molecule:

MMs02384317
NCID-ZINC04366809