MMsINC Database Search


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MMsINC code: MMs00173180

Type: Neutral
Formula: C₂₂H₁₉N₃O₄

SMILES:

o1c2cccnc2nc1-c1cc(NC(=O)c2c(OC)cccc2OC)c(cc1)C

InChI:

InChI=1/C22H19N3O4/c1-13-9-10-14(22-25-20-18(29-22)8-5-11-23-20)12-15(13)24-21(26)19-16(27-2)6-4-7-17(19)28-3/h4-12H,1-3H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.348 kcal/mol

Physical Properties
Molecular Weight: 389.411 g/mol	logS: -7.38325	SlogP: 4.46772	Reactive groups: 0

Topological Properties
Globularity: 0.118317	Sterimol/B1: 2.52437	Sterimol/B2: 3.10521	Sterimol/B3: 6.25454
Sterimol/B4: 9.32285	Sterimol/L: 17.8331

Surface and Volume Properties
Accessible surface: 674.629	Positive charged surface: 459.494	Negative charged surface: 215.135	Volume: 365.875
Hydrophobic surface: 576.143	Hydrophilic surface: 98.486

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.