MMsINC Database Search


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MMsINC code: MMs00333916

Type: Neutral
Formula: C₂₂H₁₉N₃O₄

SMILES:

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

InChI:

InChI=1/C22H19N3O4/c1-14-12-15(22-25-21-19(29-22)4-3-11-23-21)5-10-18(14)24-20(26)13-28-17-8-6-16(27-2)7-9-17/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)=123.817 kcal/mol

Physical Properties
Molecular Weight: 389.411 g/mol	logS: -7.40969	SlogP: 4.22432	Reactive groups: 0

Topological Properties
Globularity: 0.00593622	Sterimol/B1: 2.02986	Sterimol/B2: 2.37445	Sterimol/B3: 3.1735
Sterimol/B4: 7.65953	Sterimol/L: 24.1478

Surface and Volume Properties
Accessible surface: 679.14	Positive charged surface: 445.31	Negative charged surface: 233.83	Volume: 364.75
Hydrophobic surface: 564.518	Hydrophilic surface: 114.622

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.