MMsINC Database Search


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MMsINC code: MMs03751252

Type: Neutral
Formula: C₂₁H₁₉N₃O₂

SMILES:

O(C)c1ccccc1-c1c(-c2ccccc2OC)c(nc(N)c1C#N)C

InChI:

InChI=1/C21H19N3O2/c1-13-19(14-8-4-6-10-17(14)25-2)20(16(12-22)21(23)24-13)15-9-5-7-11-18(15)26-3/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)=107.002 kcal/mol

Physical Properties
Molecular Weight: 345.402 g/mol	logS: -5.77672	SlogP: 4.1951	Reactive groups: 0

Topological Properties
Globularity: 0.556012	Sterimol/B1: 2.16652	Sterimol/B2: 4.93124	Sterimol/B3: 5.1157
Sterimol/B4: 9.24575	Sterimol/L: 12.4551

Surface and Volume Properties
Accessible surface: 560.282	Positive charged surface: 381.606	Negative charged surface: 178.128	Volume: 338.875
Hydrophobic surface: 421.869	Hydrophilic surface: 138.413

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.