MMsINC Database Search


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MMsINC code: MMs00334837

Type: Neutral
Formula: C₂₂H₁₉N₃O₄

SMILES:

o1c2cccnc2nc1-c1ccc(cc1)CNC(=O)c1cc(OC)c(OC)cc1

InChI:

InChI=1/C22H19N3O4/c1-27-17-10-9-16(12-19(17)28-2)21(26)24-13-14-5-7-15(8-6-14)22-25-20-18(29-22)4-3-11-23-20/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)=102.042 kcal/mol

Physical Properties
Molecular Weight: 389.411 g/mol	logS: -7.16682	SlogP: 4.1034	Reactive groups: 0

Topological Properties
Globularity: 0.0312452	Sterimol/B1: 2.20039	Sterimol/B2: 3.67036	Sterimol/B3: 3.81591
Sterimol/B4: 8.46809	Sterimol/L: 21.682

Surface and Volume Properties
Accessible surface: 687.575	Positive charged surface: 468.296	Negative charged surface: 219.279	Volume: 365.5
Hydrophobic surface: 561.226	Hydrophilic surface: 126.349

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.