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MMsINC code: MMs02955127

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)=95.2856 kcal/mol

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

Topological Properties
Globularity: 0.0232117	Sterimol/B1: 2.53902	Sterimol/B2: 2.91681	Sterimol/B3: 5.06269
Sterimol/B4: 7.17972	Sterimol/L: 22.1926

Surface and Volume Properties
Accessible surface: 682.226	Positive charged surface: 322.359	Negative charged surface: 359.867	Volume: 369.625
Hydrophobic surface: 457.646	Hydrophilic surface: 224.58

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

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Parent related molecule:

MMs02955126
PUBCHEM-ZINC02890990