MMsINC Database Search


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MMsINC code: MMs00383709

Type: Neutral
Formula: C₂₂H₁₉N₃O₃

SMILES:

O(C)c1ccccc1NC(=O)/C(/NC(=O)c1ccccc1)=C\c1ccncc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=161.012 kcal/mol

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

Topological Properties
Globularity: 0.0625554	Sterimol/B1: 2.16881	Sterimol/B2: 5.12061	Sterimol/B3: 6.02182
Sterimol/B4: 6.85826	Sterimol/L: 16.2319

Surface and Volume Properties
Accessible surface: 642.519	Positive charged surface: 404.896	Negative charged surface: 237.623	Volume: 357.25
Hydrophobic surface: 562.579	Hydrophilic surface: 79.94

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.