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MMsINC code: MMs00782260

Type: Ionized
Formula: C₂₂H₂₉N₄O+

SMILES:

O(C)c1ccc(cc1)CNc1nc2c(n1CC[NH+]1CCCCC1)cccc2

InChI:

InChI=1/C22H28N4O/c1-27-19-11-9-18(10-12-19)17-23-22-24-20-7-3-4-8-21(20)26(22)16-15-25-13-5-2-6-14-25/h3-4,7-12H,2,5-6,13-17H2,1H3,(H,23,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.5549 kcal/mol

Physical Properties
Molecular Weight: 365.501 g/mol	logS: -4.54272	SlogP: 3.2586	Reactive groups: 0

Topological Properties
Globularity: 0.0851629	Sterimol/B1: 2.83954	Sterimol/B2: 4.50025	Sterimol/B3: 4.6327
Sterimol/B4: 8.46954	Sterimol/L: 17.8308

Surface and Volume Properties
Accessible surface: 675.597	Positive charged surface: 503.649	Negative charged surface: 171.948	Volume: 383.375
Hydrophobic surface: 611.669	Hydrophilic surface: 63.928

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00782259
CHEMBRIDGE-ZINC04741735