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MMsINC code: MMs03220238

Type: Ionized
Formula: C₂₂H₁₈N₃O₂-

SMILES:

O=C([O-])c1ccccc1N\N=C\c1cc2c3c(n(c2cc1)CC)cccc3

InChI:

InChI=1/C22H19N3O2/c1-2-25-20-10-6-4-7-16(20)18-13-15(11-12-21(18)25)14-23-24-19-9-5-3-8-17(19)22(26)27/h3-14,24H,2H2,1H3,(H,26,27)/p-1/b23-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.6578 kcal/mol

Physical Properties
Molecular Weight: 356.405 g/mol	logS: -5.59456	SlogP: 3.8903	Reactive groups: 0

Topological Properties
Globularity: 0.0085837	Sterimol/B1: 2.09373	Sterimol/B2: 2.45854	Sterimol/B3: 3.43259
Sterimol/B4: 8.3124	Sterimol/L: 18.746

Surface and Volume Properties
Accessible surface: 630.084	Positive charged surface: 334.061	Negative charged surface: 284.365	Volume: 348.5
Hydrophobic surface: 500.068	Hydrophilic surface: 130.016

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
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:

MMs03220237
PUBCHEM-ZINC05173238