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MMsINC code: MMs00796612

Type: Neutral
Formula: C₁₉H₁₉N₃O₃

SMILES:

o1nc(nc1CNC(=O)Cc1ccc(OC)cc1)-c1ccc(cc1)C

InChI:

InChI=1/C19H19N3O3/c1-13-3-7-15(8-4-13)19-21-18(25-22-19)12-20-17(23)11-14-5-9-16(24-2)10-6-14/h3-10H,11-12H2,1-2H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.9526 kcal/mol

Physical Properties
Molecular Weight: 337.379 g/mol	logS: -5.68353	SlogP: 3.17889	Reactive groups: 0

Topological Properties
Globularity: 0.0180995	Sterimol/B1: 3.02366	Sterimol/B2: 3.16627	Sterimol/B3: 3.72787
Sterimol/B4: 5.36561	Sterimol/L: 22.613

Surface and Volume Properties
Accessible surface: 640.91	Positive charged surface: 404.801	Negative charged surface: 236.11	Volume: 324.5
Hydrophobic surface: 526.669	Hydrophilic surface: 114.241

Pharmacophoric Properties
Hydrogen bond donors: 1	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.