MMsINC Database Search


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MMsINC code: MMs00887393

Type: Neutral
Formula: C₂₂H₁₉N₃O₃

SMILES:

o1c2cccnc2nc1-c1cc(NC(=O)COc2ccc(cc2)C)c(cc1)C

InChI:

InChI=1/C22H19N3O3/c1-14-5-9-17(10-6-14)27-13-20(26)24-18-12-16(8-7-15(18)2)22-25-21-19(28-22)4-3-11-23-21/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)=112.857 kcal/mol

Physical Properties
Molecular Weight: 373.412 g/mol	logS: -7.83323	SlogP: 4.52414	Reactive groups: 0

Topological Properties
Globularity: 0.00921185	Sterimol/B1: 2.45462	Sterimol/B2: 2.95109	Sterimol/B3: 5.06355
Sterimol/B4: 8.53816	Sterimol/L: 19.9071

Surface and Volume Properties
Accessible surface: 672.701	Positive charged surface: 414.786	Negative charged surface: 257.915	Volume: 355.625
Hydrophobic surface: 565.48	Hydrophilic surface: 107.221

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.