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MMsINC code: MMs00736727

Type: Neutral
Formula: C₂₄H₁₆N₂O₃

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)/b22-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.923 kcal/mol

Physical Properties
Molecular Weight: 380.403 g/mol	logS: -6.15773	SlogP: 5.16607	Reactive groups: 0

Topological Properties
Globularity: 0.0656852	Sterimol/B1: 2.43144	Sterimol/B2: 4.42899	Sterimol/B3: 4.79803
Sterimol/B4: 7.28869	Sterimol/L: 17.4547

Surface and Volume Properties
Accessible surface: 660.158	Positive charged surface: 341.454	Negative charged surface: 318.704	Volume: 365.875
Hydrophobic surface: 416.781	Hydrophilic surface: 243.377

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00736728
CHEMBRIDGE-ZINC02890991