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MMsINC code: MMs00736728

Type: Ionized
Formula: C₂₄H₁₅N₂O₃-

SMILES:

O(Cc1ccccc1C#N)c1ccc(cc1)\C=C(\C#N)/c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C24H16N2O3/c25-14-20-3-1-2-4-21(20)16-29-23-11-5-17(6-12-23)13-22(15-26)18-7-9-19(10-8-18)24(27)28/h1-13H,16H2,(H,27,28)/p-1/b22-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.4466 kcal/mol

Physical Properties
Molecular Weight: 379.395 g/mol	logS: -6.41818	SlogP: 3.83137	Reactive groups: 0

Topological Properties
Globularity: 0.067885	Sterimol/B1: 3.02989	Sterimol/B2: 4.0231	Sterimol/B3: 4.44449
Sterimol/B4: 7.0789	Sterimol/L: 17.8371

Surface and Volume Properties
Accessible surface: 674.002	Positive charged surface: 330.361	Negative charged surface: 343.641	Volume: 368.625
Hydrophobic surface: 436.841	Hydrophilic surface: 237.161

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

search links for this molecule:

Parent related molecule:

MMs00736727
CHEMBRIDGE-ZINC02890991