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MMsINC code: MMs03511483

Type: Ionized
Formula: C₂₂H₁₈N₃O₂-

SMILES:

O=C([O-])c1ccc(cc1)/C(=C\c1cc(n(c1C)-c1nccc(c1)C)C)/C#N

InChI:

InChI=1/C22H19N3O2/c1-14-8-9-24-21(10-14)25-15(2)11-19(16(25)3)12-20(13-23)17-4-6-18(7-5-17)22(26)27/h4-12H,1-3H3,(H,26,27)/p-1/b20-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.0982 kcal/mol

Physical Properties
Molecular Weight: 356.405 g/mol	logS: -4.56388	SlogP: 3.22524	Reactive groups: 0

Topological Properties
Globularity: 0.276453	Sterimol/B1: 3.53235	Sterimol/B2: 4.09888	Sterimol/B3: 6.4122
Sterimol/B4: 6.81993	Sterimol/L: 14.278

Surface and Volume Properties
Accessible surface: 635.276	Positive charged surface: 349.466	Negative charged surface: 285.81	Volume: 354.125
Hydrophobic surface: 452.661	Hydrophilic surface: 182.615

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs03511482
PUBCHEM-ZINC06045004