MMsINC Database Search


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MMsINC code: MMs02739410

Type: Neutral
Formula: C₂₂H₁₉N₃O₃

SMILES:

O(C)c1ccc(NC(=O)/C(/NC(=O)c2ccccc2)=C\c2ccncc2)cc1

InChI:

InChI=1/C22H19N3O3/c1-28-19-9-7-18(8-10-19)24-22(27)20(15-16-11-13-23-14-12-16)25-21(26)17-5-3-2-4-6-17/h2-15H,1H3,(H,24,27)(H,25,26)/b20-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=158.076 kcal/mol

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

Topological Properties
Globularity: 0.0211588	Sterimol/B1: 2.70666	Sterimol/B2: 3.2248	Sterimol/B3: 4.79711
Sterimol/B4: 8.65791	Sterimol/L: 17.2051

Surface and Volume Properties
Accessible surface: 639.358	Positive charged surface: 401.481	Negative charged surface: 237.877	Volume: 359.375
Hydrophobic surface: 549.756	Hydrophilic surface: 89.602

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.