MMsINC Database Search


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MMsINC code: MMs00660117

Type: Neutral
Formula: C₂₂H₁₉N₃O₃

SMILES:

o1c2cccnc2nc1-c1ccc(NC(=O)c2cc(OC(C)C)ccc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.839 kcal/mol

Physical Properties
Molecular Weight: 373.412 g/mol	logS: -7.82682	SlogP: 4.9293	Reactive groups: 0

Topological Properties
Globularity: 0.0148575	Sterimol/B1: 2.20586	Sterimol/B2: 3.97995	Sterimol/B3: 4.35406
Sterimol/B4: 4.89211	Sterimol/L: 22.6833

Surface and Volume Properties
Accessible surface: 668.838	Positive charged surface: 407.855	Negative charged surface: 260.983	Volume: 354.75
Hydrophobic surface: 516.867	Hydrophilic surface: 151.971

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.