MMsINC Database Search


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MMsINC code: MMs00333868

Type: Ionized
Formula: C₂₂H₂₇N₄O₄+

SMILES:

o1nc(nc1C[NH+]1CCN(CC1)c1ccc(OC)cc1)-c1cc(OC)c(OC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.467 kcal/mol

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

Topological Properties
Globularity: 0.0453361	Sterimol/B1: 3.79058	Sterimol/B2: 4.23669	Sterimol/B3: 4.49848
Sterimol/B4: 6.77134	Sterimol/L: 22.5622

Surface and Volume Properties
Accessible surface: 730.157	Positive charged surface: 567.335	Negative charged surface: 162.822	Volume: 403.375
Hydrophobic surface: 625.98	Hydrophilic surface: 104.177

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

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Parent related molecule:

MMs00333867
ASINEX-ZINC04412556