MMsINC Database Search


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MMsINC code: MMs00336386

Type: Neutral
Formula: C₂₂H₁₇N₃O₂

SMILES:

O(C)c1cc(N2C(=Nc3c(cccc3)C2=O)\C=C\c2ncccc2)ccc1

InChI:

InChI=1/C22H17N3O2/c1-27-18-9-6-8-17(15-18)25-21(13-12-16-7-4-5-14-23-16)24-20-11-3-2-10-19(20)22(25)26/h2-15H,1H3/b13-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.054 kcal/mol

Physical Properties
Molecular Weight: 355.397 g/mol	logS: -5.1282	SlogP: 4.494	Reactive groups: 0

Topological Properties
Globularity: 0.075061	Sterimol/B1: 2.30175	Sterimol/B2: 2.42128	Sterimol/B3: 5.64434
Sterimol/B4: 11.8413	Sterimol/L: 15.373

Surface and Volume Properties
Accessible surface: 623.359	Positive charged surface: 390.372	Negative charged surface: 232.986	Volume: 344.25
Hydrophobic surface: 560.493	Hydrophilic surface: 62.866

Pharmacophoric Properties
Hydrogen bond donors: 0	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.