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MMsINC code: MMs02614353

Type: Ionized
Formula: C₂₂H₂₆N₅O+

SMILES:

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

InChI:

InChI=1/C22H25N5O/c1-2-6-18(7-3-1)20-16-21(24-10-5-11-27-12-14-28-15-13-27)26-22(25-20)19-8-4-9-23-17-19/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)=71.4622 kcal/mol

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

Topological Properties
Globularity: 0.0278099	Sterimol/B1: 2.40183	Sterimol/B2: 3.25414	Sterimol/B3: 3.25447
Sterimol/B4: 12.0714	Sterimol/L: 17.9105

Surface and Volume Properties
Accessible surface: 703.092	Positive charged surface: 522.955	Negative charged surface: 169.821	Volume: 384.5
Hydrophobic surface: 597.408	Hydrophilic surface: 105.684

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:

MMs02614352
PEAKDALE-ZINC01738192