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MMsINC code: MMs01583067

Type: Neutral
Formula: C₂₁H₁₇N₃O

SMILES:

O=C(\C(=C\c1n(ccc1)C)\c1[nH]c2c(n1)cccc2)c1ccccc1

InChI:

InChI=1/C21H17N3O/c1-24-13-7-10-16(24)14-17(20(25)15-8-3-2-4-9-15)21-22-18-11-5-6-12-19(18)23-21/h2-14H,1H3,(H,22,23)/b17-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.079 kcal/mol

Physical Properties
Molecular Weight: 327.387 g/mol	logS: -4.48267	SlogP: 4.6841	Reactive groups: 1

Topological Properties
Globularity: 0.17871	Sterimol/B1: 2.04896	Sterimol/B2: 4.07238	Sterimol/B3: 4.19432
Sterimol/B4: 11.2349	Sterimol/L: 13.8109

Surface and Volume Properties
Accessible surface: 586.4	Positive charged surface: 337.317	Negative charged surface: 249.083	Volume: 323.75
Hydrophobic surface: 506.712	Hydrophilic surface: 79.688

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.