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MMsINC code: MMs02614419

Type: Ionized
Formula: C₂₂H₂₆N₅O+

SMILES:

O1CC[NH+](CC1)CCCNc1nc(nc(c1)-c1cccnc1)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.1882 kcal/mol

Physical Properties
Molecular Weight: 376.484 g/mol	logS: -4.58491	SlogP: 1.9227	Reactive groups: 0

Topological Properties
Globularity: 0.0235053	Sterimol/B1: 2.64593	Sterimol/B2: 3.10373	Sterimol/B3: 3.39033
Sterimol/B4: 12.0093	Sterimol/L: 18.7289

Surface and Volume Properties
Accessible surface: 701.965	Positive charged surface: 518.183	Negative charged surface: 173.803	Volume: 384
Hydrophobic surface: 592.226	Hydrophilic surface: 109.739

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:

MMs02614418
PEAKDALE-ZINC01738455