MMsINC Database Search


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MMsINC code: MMs03751279

Type: Neutral
Formula: C₂₁H₁₉N₃O₂

SMILES:

O(C)c1cc(cc(OC)c1)-c1c(C)c(nc(N)c1C#N)-c1ccccc1

InChI:

InChI=1/C21H19N3O2/c1-13-19(15-9-16(25-2)11-17(10-15)26-3)18(12-22)21(23)24-20(13)14-7-5-4-6-8-14/h4-11H,1-3H3,(H2,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.455 kcal/mol

Physical Properties
Molecular Weight: 345.402 g/mol	logS: -5.5926	SlogP: 4.1951	Reactive groups: 0

Topological Properties
Globularity: 0.0940595	Sterimol/B1: 3.60418	Sterimol/B2: 3.8976	Sterimol/B3: 4.07189
Sterimol/B4: 7.25834	Sterimol/L: 15.6962

Surface and Volume Properties
Accessible surface: 602.443	Positive charged surface: 401.984	Negative charged surface: 197.6	Volume: 337.5
Hydrophobic surface: 446.414	Hydrophilic surface: 156.029

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.