MMsINC Database Search


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MMsINC code: MMs00762226

Type: Neutral
Formula: C₂₂H₁₉N₃O₃

SMILES:

o1c2cccnc2nc1-c1cc(C)c(NC(=O)COc2ccccc2C)cc1

InChI:

InChI=1/C22H19N3O3/c1-14-6-3-4-7-18(14)27-13-20(26)24-17-10-9-16(12-15(17)2)22-25-21-19(28-22)8-5-11-23-21/h3-12H,13H2,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.201 kcal/mol

Physical Properties
Molecular Weight: 373.412 g/mol	logS: -7.51978	SlogP: 4.52414	Reactive groups: 0

Topological Properties
Globularity: 0.00824739	Sterimol/B1: 2.29284	Sterimol/B2: 2.56983	Sterimol/B3: 3.30053
Sterimol/B4: 8.20343	Sterimol/L: 22.2152

Surface and Volume Properties
Accessible surface: 664.159	Positive charged surface: 409.173	Negative charged surface: 254.986	Volume: 353.625
Hydrophobic surface: 566.753	Hydrophilic surface: 97.406

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.