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MMsINC code: MMs03211366

Type: Ionized
Formula: C₂₄H₂₆N₃+

SMILES:

[NH+](Cc1ccc(Nc2c3c(ncc2)cc2c(c3)cccc2)cc1)(CC)CC

InChI:

InChI=1/C24H25N3/c1-3-27(4-2)17-18-9-11-21(12-10-18)26-23-13-14-25-24-16-20-8-6-5-7-19(20)15-22(23)24/h5-16H,3-4,17H2,1-2H3,(H,25,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.5663 kcal/mol

Physical Properties
Molecular Weight: 356.493 g/mol	logS: -5.9731	SlogP: 4.8227	Reactive groups: 0

Topological Properties
Globularity: 0.0604713	Sterimol/B1: 2.53973	Sterimol/B2: 2.87347	Sterimol/B3: 5.60067
Sterimol/B4: 8.74889	Sterimol/L: 19.0163

Surface and Volume Properties
Accessible surface: 671.898	Positive charged surface: 438.977	Negative charged surface: 216.465	Volume: 383.5
Hydrophobic surface: 582.826	Hydrophilic surface: 89.072

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: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs03211365
PUBCHEM-ZINC05139362