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MMsINC code: MMs02614281

Type: Ionized
Formula: C₂₂H₂₆N₅O₂+

SMILES:

O1CC[NH+](CC1)CCCNC(=O)c1ccc(nc1)-c1cn(nc1)-c1ccccc1

InChI:

InChI=1/C22H25N5O2/c28-22(23-9-4-10-26-11-13-29-14-12-26)18-7-8-21(24-15-18)19-16-25-27(17-19)20-5-2-1-3-6-20/h1-3,5-8,15-17H,4,9-14H2,(H,23,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.8243 kcal/mol

Physical Properties
Molecular Weight: 392.483 g/mol	logS: -3.18871	SlogP: 0.9693	Reactive groups: 0

Topological Properties
Globularity: 0.0335037	Sterimol/B1: 2.93082	Sterimol/B2: 4.26894	Sterimol/B3: 4.77305
Sterimol/B4: 7.34348	Sterimol/L: 23.4744

Surface and Volume Properties
Accessible surface: 717.402	Positive charged surface: 506.211	Negative charged surface: 211.19	Volume: 392.875
Hydrophobic surface: 588.177	Hydrophilic surface: 129.225

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

search links for this molecule:

Parent related molecule:

MMs02614280
PEAKDALE-ZINC01737904