MMsINC Database Search


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MMsINC code: MMs01716356

Type: Neutral
Formula: C₁₉H₁₉N₃O₂

SMILES:

O=C(Nc1cc(NC(=O)C)ccc1)c1cc2c([nH]c(C)c2C)cc1

InChI:

InChI=1/C19H19N3O2/c1-11-12(2)20-18-8-7-14(9-17(11)18)19(24)22-16-6-4-5-15(10-16)21-13(3)23/h4-10,20H,1-3H3,(H,21,23)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.4392 kcal/mol

Physical Properties
Molecular Weight: 321.38 g/mol	logS: -4.32808	SlogP: 3.99544	Reactive groups: 0

Topological Properties
Globularity: 0.0235275	Sterimol/B1: 2.5605	Sterimol/B2: 2.56452	Sterimol/B3: 4.20665
Sterimol/B4: 7.34573	Sterimol/L: 18.4691

Surface and Volume Properties
Accessible surface: 587.214	Positive charged surface: 347.132	Negative charged surface: 234.78	Volume: 313.375
Hydrophobic surface: 469.663	Hydrophilic surface: 117.551

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.