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MMsINC code: MMs02200466

Type: Neutral
Formula: C₂₂H₁₅NO₃

SMILES:

Oc1ccc(\N=C\c2ccc(cc2)C#Cc2ccccc2)cc1C(O)=O

InChI:

InChI=1/C22H15NO3/c24-21-13-12-19(14-20(21)22(25)26)23-15-18-10-8-17(9-11-18)7-6-16-4-2-1-3-5-16/h1-5,8-15,24H,(H,25,26)/b23-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8096 kcal/mol

Physical Properties
Molecular Weight: 341.366 g/mol	logS: -5.58677	SlogP: 4.24081	Reactive groups: 0

Topological Properties
Globularity: 0.0114964	Sterimol/B1: 2.77359	Sterimol/B2: 2.93126	Sterimol/B3: 4.40246
Sterimol/B4: 4.65625	Sterimol/L: 21.701

Surface and Volume Properties
Accessible surface: 650.076	Positive charged surface: 350.666	Negative charged surface: 299.41	Volume: 333.625
Hydrophobic surface: 499.576	Hydrophilic surface: 150.5

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02200467
NANOSIN-ZINC01951027