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MMsINC code: MMs01710184

Type: Ionized
Formula: C₂₂H₂₆N₅O+

SMILES:

O=C(N1CC[NH+](CC1)CCC)c1cn(nc1-c1cccnc1)-c1ccccc1

InChI:

InChI=1/C22H25N5O/c1-2-11-25-12-14-26(15-13-25)22(28)20-17-27(19-8-4-3-5-9-19)24-21(20)18-7-6-10-23-16-18/h3-10,16-17H,2,11-15H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.0585 kcal/mol

Physical Properties
Molecular Weight: 376.484 g/mol	logS: -3.26729	SlogP: 1.685	Reactive groups: 0

Topological Properties
Globularity: 0.0662365	Sterimol/B1: 2.33004	Sterimol/B2: 5.33508	Sterimol/B3: 5.53416
Sterimol/B4: 8.82336	Sterimol/L: 18.3904

Surface and Volume Properties
Accessible surface: 677.565	Positive charged surface: 462.164	Negative charged surface: 215.401	Volume: 383.625
Hydrophobic surface: 566.664	Hydrophilic surface: 110.901

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

search links for this molecule:

Parent related molecule:

MMs01710183
ENAMINE-ZINC06881747