MMsINC Database Search


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MMsINC code: MMs00382849

Type: Neutral
Formula: C₂₂H₁₉N₃O₃

SMILES:

O(C)c1ccccc1NC(=O)/C(/NC(=O)c1ccccc1)=C/c1cccnc1

InChI:

InChI=1/C22H19N3O3/c1-28-20-12-6-5-11-18(20)24-22(27)19(14-16-8-7-13-23-15-16)25-21(26)17-9-3-2-4-10-17/h2-15H,1H3,(H,24,27)(H,25,26)/b19-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=157.295 kcal/mol

Physical Properties
Molecular Weight: 373.412 g/mol	logS: -4.65895	SlogP: 3.4998	Reactive groups: 0

Topological Properties
Globularity: 0.124405	Sterimol/B1: 2.45465	Sterimol/B2: 3.88566	Sterimol/B3: 6.96456
Sterimol/B4: 7.57063	Sterimol/L: 15.8366

Surface and Volume Properties
Accessible surface: 632.997	Positive charged surface: 411.766	Negative charged surface: 221.231	Volume: 355.25
Hydrophobic surface: 565.423	Hydrophilic surface: 67.574

Pharmacophoric Properties
Hydrogen bond donors: 2	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.