MMsINC Database Search


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MMsINC code: MMs00913774

Type: Neutral
Formula: C₁₉H₁₉N₃O₂

SMILES:

O=C(Nc1ccccc1C)C(=O)NCCc1c2c([nH]c1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6008 kcal/mol

Physical Properties
Molecular Weight: 321.38 g/mol	logS: -4.03928	SlogP: 2.77369	Reactive groups: 0

Topological Properties
Globularity: 0.0534563	Sterimol/B1: 2.13508	Sterimol/B2: 2.54867	Sterimol/B3: 5.23851
Sterimol/B4: 6.02029	Sterimol/L: 19.0141

Surface and Volume Properties
Accessible surface: 602.794	Positive charged surface: 359.918	Negative charged surface: 238.238	Volume: 316.25
Hydrophobic surface: 468.796	Hydrophilic surface: 133.998

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.