MMsINC Database Search


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MMsINC code: MMs00691598

Type: Neutral
Formula: C₂₂H₁₉N₃O₃

SMILES:

Oc1cc(O)ccc1C(=O)N\N=C\c1cc2c3c(n(c2cc1)CC)cccc3

InChI:

InChI=1/C22H19N3O3/c1-2-25-19-6-4-3-5-16(19)18-11-14(7-10-20(18)25)13-23-24-22(28)17-9-8-15(26)12-21(17)27/h3-13,26-27H,2H2,1H3,(H,24,28)/b23-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.67 kcal/mol

Physical Properties
Molecular Weight: 373.412 g/mol	logS: -5.17205	SlogP: 4.2559	Reactive groups: 0

Topological Properties
Globularity: 0.00725737	Sterimol/B1: 2.06143	Sterimol/B2: 2.43825	Sterimol/B3: 3.43623
Sterimol/B4: 8.30934	Sterimol/L: 20.6656

Surface and Volume Properties
Accessible surface: 647.329	Positive charged surface: 378.951	Negative charged surface: 258.476	Volume: 356
Hydrophobic surface: 462.568	Hydrophilic surface: 184.761

Pharmacophoric Properties
Hydrogen bond donors: 3	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.