MMsINC Database Search


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MMsINC code: MMs01804532

Type: Neutral
Formula: C₁₉H₁₉N₃O₃

SMILES:

o1nc(nc1-c1ccccc1C(=O)NCCCOC)-c1ccccc1

InChI:

InChI=1/C19H19N3O3/c1-24-13-7-12-20-18(23)15-10-5-6-11-16(15)19-21-17(22-25-19)14-8-3-2-4-9-14/h2-6,8-11H,7,12-13H2,1H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2103 kcal/mol

Physical Properties
Molecular Weight: 337.379 g/mol	logS: -6.52811	SlogP: 3.1699	Reactive groups: 0

Topological Properties
Globularity: 0.0175554	Sterimol/B1: 2.41796	Sterimol/B2: 3.21534	Sterimol/B3: 3.86821
Sterimol/B4: 10.0148	Sterimol/L: 18.6561

Surface and Volume Properties
Accessible surface: 635.05	Positive charged surface: 419.054	Negative charged surface: 215.996	Volume: 325.75
Hydrophobic surface: 543.925	Hydrophilic surface: 91.125

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.