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NCID-ZINC04404067

MMsINC code: MMs02385034

Type: Ionized
Formula: C₂₄H₄₀N₃+

SMILES:

[NH+](CCCCCC)(CCCCCC)CCCNc1nccc2c1cccc2

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+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.2075 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 370.605 g/mol	logS: -6.33689	SlogP: 5.0823	Reactive groups: 0

Topological Properties
Globularity: 0.0765159	Sterimol/B1: 2.50685	Sterimol/B2: 3.6059	Sterimol/B3: 4.91126
Sterimol/B4: 14.8883	Sterimol/L: 18.3006

Surface and Volume Properties
Accessible surface: 802.676	Positive charged surface: 621.581	Negative charged surface: 170.469	Volume: 432
Hydrophobic surface: 719.469	Hydrophilic surface: 83.207

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: 1	Oprea's lead like rule: 0

search links for this molecule:

Parent related molecule:

MMs02385032
NCID-ZINC04404067