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MMsINC code: MMs00347171

Type: Neutral
Formula: C₁₉H₁₉N₃O₂

SMILES:

o1nc(nc1CNC(=O)CCc1ccccc1)-c1ccc(cc1)C

InChI:

InChI=1/C19H19N3O2/c1-14-7-10-16(11-8-14)19-21-18(24-22-19)13-20-17(23)12-9-15-5-3-2-4-6-15/h2-8,10-11H,9,12-13H2,1H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4279 kcal/mol

Physical Properties
Molecular Weight: 321.38 g/mol	logS: -5.51507	SlogP: 3.56039	Reactive groups: 0

Topological Properties
Globularity: 0.0398302	Sterimol/B1: 2.90813	Sterimol/B2: 3.45866	Sterimol/B3: 3.7591
Sterimol/B4: 6.54405	Sterimol/L: 20.3119

Surface and Volume Properties
Accessible surface: 627.582	Positive charged surface: 362.628	Negative charged surface: 264.954	Volume: 318.375
Hydrophobic surface: 519.699	Hydrophilic surface: 107.883

Pharmacophoric Properties
Hydrogen bond donors: 1	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.