MMsINC Database Search


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MMsINC code: MMs01831460

Type: Neutral
Formula: C₂₂H₁₈N₂O₃

SMILES:

Oc1ccccc1NC(=O)/C(/NC(=O)c1ccccc1)=C/c1ccccc1

InChI:

InChI=1/C22H18N2O3/c25-20-14-8-7-13-18(20)23-22(27)19(15-16-9-3-1-4-10-16)24-21(26)17-11-5-2-6-12-17/h1-15,25H,(H,23,27)(H,24,26)/b19-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.537 kcal/mol

Physical Properties
Molecular Weight: 358.397 g/mol	logS: -5.50476	SlogP: 3.8018	Reactive groups: 0

Topological Properties
Globularity: 0.031826	Sterimol/B1: 2.60685	Sterimol/B2: 3.24542	Sterimol/B3: 3.65726
Sterimol/B4: 9.99799	Sterimol/L: 16.2447

Surface and Volume Properties
Accessible surface: 617.373	Positive charged surface: 332.508	Negative charged surface: 284.865	Volume: 346
Hydrophobic surface: 513.752	Hydrophilic surface: 103.621

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.