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NCID-ZINC04404067

MMsINC code: MMs02385033

Type: Tautomer
Formula: C₂₄H₄₁N₃+2

SMILES:

[nH+]1ccc2c(cccc2)c1NCCC[NH+](CCCCCC)CCCCCC

InChI:

InChI=1/C24H39N3/c1-3-5-7-11-19-27(20-12-8-6-4-2)21-13-17-25-24-23-15-10-9-14-22(23)16-18-26-24/h9-10,14-16,18H,3-8,11-13,17,19-21H2,1-2H3,(H,25,26)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.221 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 371.613 g/mol	logS: -6.3125	SlogP: 4.5014	Reactive groups: 0

Topological Properties
Globularity: 0.0744845	Sterimol/B1: 2.36261	Sterimol/B2: 4.69974	Sterimol/B3: 5.42262
Sterimol/B4: 12.6816	Sterimol/L: 21.0749

Surface and Volume Properties
Accessible surface: 801.857	Positive charged surface: 625.092	Negative charged surface: 164.848	Volume: 433.375
Hydrophobic surface: 678.771	Hydrophilic surface: 123.086

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 3
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: 0

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Parent related molecule:

MMs02385032
NCID-ZINC04404067