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MMsINC code: MMs01582265

Type: Neutral
Formula: C₂₀H₁₇N₃O₂

SMILES:

O(CC)c1ccccc1NC(=O)\C(=C/c1c2c([nH]c1)cccc2)\C#N

InChI:

InChI=1/C20H17N3O2/c1-2-25-19-10-6-5-9-18(19)23-20(24)14(12-21)11-15-13-22-17-8-4-3-7-16(15)17/h3-11,13,22H,2H2,1H3,(H,23,24)/b14-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.9018 kcal/mol

Physical Properties
Molecular Weight: 331.375 g/mol	logS: -4.91514	SlogP: 4.11228	Reactive groups: 0

Topological Properties
Globularity: 0.0301596	Sterimol/B1: 2.00102	Sterimol/B2: 2.47362	Sterimol/B3: 4.01452
Sterimol/B4: 8.58313	Sterimol/L: 17.6487

Surface and Volume Properties
Accessible surface: 606.017	Positive charged surface: 339.253	Negative charged surface: 261.394	Volume: 320.625
Hydrophobic surface: 449.442	Hydrophilic surface: 156.575

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.