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MMsINC code: MMs00387255

Type: Neutral
Formula: C₂₁H₁₇N₃O₃

SMILES:

O1c2cc(ccc2OC1)\C=C(\C(=O)NCCc1c2c([nH]c1)cccc2)/C#N

InChI:

InChI=1/C21H17N3O3/c22-11-16(9-14-5-6-19-20(10-14)27-13-26-19)21(25)23-8-7-15-12-24-18-4-2-1-3-17(15)18/h1-6,9-10,12,24H,7-8,13H2,(H,23,25)/b16-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.1166 kcal/mol

Physical Properties
Molecular Weight: 359.385 g/mol	logS: -4.49816	SlogP: 3.16245	Reactive groups: 0

Topological Properties
Globularity: 0.08509	Sterimol/B1: 2.39991	Sterimol/B2: 4.36481	Sterimol/B3: 5.49119
Sterimol/B4: 8.57297	Sterimol/L: 15.6883

Surface and Volume Properties
Accessible surface: 631.309	Positive charged surface: 386.476	Negative charged surface: 240.383	Volume: 340
Hydrophobic surface: 433.45	Hydrophilic surface: 197.859

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.