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MMsINC code: MMs00351009

Type: Neutral
Formula: C₂₀H₁₇N₃O₂

SMILES:

O(CC=C)c1ccc(cc1OC)\C=C(/C#N)\c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C20H17N3O2/c1-3-10-25-18-9-8-14(12-19(18)24-2)11-15(13-21)20-22-16-6-4-5-7-17(16)23-20/h3-9,11-12H,1,10H2,2H3,(H,22,23)/b15-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.477 kcal/mol

Physical Properties
Molecular Weight: 331.375 g/mol	logS: -4.86763	SlogP: 4.20048	Reactive groups: 0

Topological Properties
Globularity: 0.0237224	Sterimol/B1: 2.27564	Sterimol/B2: 3.15411	Sterimol/B3: 3.63756
Sterimol/B4: 8.08184	Sterimol/L: 20.1515

Surface and Volume Properties
Accessible surface: 621.916	Positive charged surface: 375.95	Negative charged surface: 245.966	Volume: 326.625
Hydrophobic surface: 455.739	Hydrophilic surface: 166.177

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.