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MMsINC code: MMs01765575

Type: Ionized
Formula: C₂₂H₂₃N₄O₂+

SMILES:

O1c2cc(ccc2OC1)-c1nc2n(c1)-c1c(N2CC[NH+]2CCCC2)cccc1

InChI:

InChI=1/C22H22N4O2/c1-2-6-19-18(5-1)25(12-11-24-9-3-4-10-24)22-23-17(14-26(19)22)16-7-8-20-21(13-16)28-15-27-20/h1-2,5-8,13-14H,3-4,9-12,15H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.1654 kcal/mol

Physical Properties
Molecular Weight: 375.452 g/mol	logS: -5.19064	SlogP: 2.3982	Reactive groups: 0

Topological Properties
Globularity: 0.0467154	Sterimol/B1: 2.559	Sterimol/B2: 3.291	Sterimol/B3: 3.44002
Sterimol/B4: 11.6792	Sterimol/L: 16.0277

Surface and Volume Properties
Accessible surface: 658.707	Positive charged surface: 459.551	Negative charged surface: 199.156	Volume: 364.75
Hydrophobic surface: 544.185	Hydrophilic surface: 114.522

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:

MMs01765574
IBS-ZINC01274972