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MMsINC code: MMs01947065

Type: Neutral
Formula: C₂₀H₁₉N₃O₂

SMILES:

o1nc(nc1CN(C(=O)c1ccccc1)CC=C)-c1cc(ccc1)C

InChI:

InChI=1/C20H19N3O2/c1-3-12-23(20(24)16-9-5-4-6-10-16)14-18-21-19(22-25-18)17-11-7-8-15(2)13-17/h3-11,13H,1,12,14H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=159.493 kcal/mol

Physical Properties
Molecular Weight: 333.391 g/mol	logS: -5.96192	SlogP: 4.13982	Reactive groups: 0

Topological Properties
Globularity: 0.0530936	Sterimol/B1: 3.26403	Sterimol/B2: 3.7359	Sterimol/B3: 4.49651
Sterimol/B4: 7.73305	Sterimol/L: 15.9768

Surface and Volume Properties
Accessible surface: 593.11	Positive charged surface: 334.152	Negative charged surface: 258.958	Volume: 327.875
Hydrophobic surface: 466.265	Hydrophilic surface: 126.845

Pharmacophoric Properties
Hydrogen bond donors: 0	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.