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MMsINC code: MMs03303939

Type: Neutral
Formula: C₂₂H₂₁N₃O₃

SMILES:

Oc1cc2c(cc1C(=O)NN\C(=C/C(=O)Nc1cc(ccc1)C)\C)cccc2

InChI:

InChI=1/C22H21N3O3/c1-14-6-5-9-18(10-14)23-21(27)11-15(2)24-25-22(28)19-12-16-7-3-4-8-17(16)13-20(19)26/h3-13,24,26H,1-2H3,(H,23,27)(H,25,28)/b15-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.917 kcal/mol

Physical Properties
Molecular Weight: 375.428 g/mol	logS: -5.79331	SlogP: 3.63072	Reactive groups: 0

Topological Properties
Globularity: 0.0143128	Sterimol/B1: 2.57473	Sterimol/B2: 3.82823	Sterimol/B3: 4.44224
Sterimol/B4: 5.95965	Sterimol/L: 21.4294

Surface and Volume Properties
Accessible surface: 667.744	Positive charged surface: 376.075	Negative charged surface: 281.618	Volume: 358.5
Hydrophobic surface: 545.603	Hydrophilic surface: 122.141

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs03303940
PUBCHEM-ZINC05548157