MMsINC Database Search


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MMsINC code: MMs00417042

Type: Neutral
Formula: C₂₂H₁₉N₃O₅

SMILES:

O1CCOc2c1cc(cc2)C1=NN(CC(=O)Nc2cc(ccc2)C(=O)C)C(=O)C=C1

InChI:

InChI=1/C22H19N3O5/c1-14(26)15-3-2-4-17(11-15)23-21(27)13-25-22(28)8-6-18(24-25)16-5-7-19-20(12-16)30-10-9-29-19/h2-8,11-12H,9-10,13H2,1H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.087 kcal/mol

Physical Properties
Molecular Weight: 405.41 g/mol	logS: -5.17602	SlogP: 2.4016	Reactive groups: 0

Topological Properties
Globularity: 0.089862	Sterimol/B1: 2.10698	Sterimol/B2: 2.25432	Sterimol/B3: 5.4441
Sterimol/B4: 9.79602	Sterimol/L: 17.4023

Surface and Volume Properties
Accessible surface: 687.341	Positive charged surface: 424.291	Negative charged surface: 263.049	Volume: 369.75
Hydrophobic surface: 531.474	Hydrophilic surface: 155.867

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.