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MMsINC code: MMs01007001

Type: Ionized
Formula: C₂₂H₂₇N₄O₄+

SMILES:

o1nc(nc1C[NH+]1CCN(CC1)c1ccccc1)-c1cc(OC)c(OC)c(OC)c1

InChI:

InChI=1/C22H26N4O4/c1-27-18-13-16(14-19(28-2)21(18)29-3)22-23-20(30-24-22)15-25-9-11-26(12-10-25)17-7-5-4-6-8-17/h4-8,13-14H,9-12,15H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.275 kcal/mol

Physical Properties
Molecular Weight: 411.482 g/mol	logS: -5.05252	SlogP: 1.9339	Reactive groups: 0

Topological Properties
Globularity: 0.0403739	Sterimol/B1: 2.6847	Sterimol/B2: 2.96109	Sterimol/B3: 4.59279
Sterimol/B4: 8.06702	Sterimol/L: 20.0834

Surface and Volume Properties
Accessible surface: 732.453	Positive charged surface: 564.846	Negative charged surface: 167.607	Volume: 404.5
Hydrophobic surface: 627.72	Hydrophilic surface: 104.733

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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:

MMs01007000
CHEMDIV-ZINC06738687