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MMsINC code: MMs02614377

Type: Ionized
Formula: C₂₂H₂₆N₅O+

SMILES:

O1CC[NH+](CC1)CCCNc1nc(nc(c1)-c1ncccc1)-c1ccccc1

InChI:

InChI=1/C22H25N5O/c1-2-7-18(8-3-1)22-25-20(19-9-4-5-10-23-19)17-21(26-22)24-11-6-12-27-13-15-28-16-14-27/h1-5,7-10,17H,6,11-16H2,(H,24,25,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.2133 kcal/mol

Physical Properties
Molecular Weight: 376.484 g/mol	logS: -4.55371	SlogP: 1.9227	Reactive groups: 0

Topological Properties
Globularity: 0.0184553	Sterimol/B1: 2.68721	Sterimol/B2: 3.0288	Sterimol/B3: 3.49869
Sterimol/B4: 12.1054	Sterimol/L: 18.763

Surface and Volume Properties
Accessible surface: 704.683	Positive charged surface: 509.684	Negative charged surface: 189.405	Volume: 383.625
Hydrophobic surface: 595.696	Hydrophilic surface: 108.987

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs02614376
PEAKDALE-ZINC01738277