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MMsINC code: MMs00998201

Type: Neutral
Formula: C₁₉H₁₉N₃O₂

SMILES:

O=C(NCc1ccccc1)C(=O)NCCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C19H19N3O2/c23-18(19(24)22-12-14-6-2-1-3-7-14)20-11-10-15-13-21-17-9-5-4-8-16(15)17/h1-9,13,21H,10-12H2,(H,20,23)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4543 kcal/mol

Physical Properties
Molecular Weight: 321.38 g/mol	logS: -3.82285	SlogP: 2.40937	Reactive groups: 0

Topological Properties
Globularity: 0.0424136	Sterimol/B1: 2.23313	Sterimol/B2: 3.92488	Sterimol/B3: 5.0909
Sterimol/B4: 5.39856	Sterimol/L: 19.354

Surface and Volume Properties
Accessible surface: 618.175	Positive charged surface: 367.369	Negative charged surface: 246.065	Volume: 318.75
Hydrophobic surface: 464.122	Hydrophilic surface: 154.053

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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.