MMsINC Database Search


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MMsINC code: MMs01816395

Type: Neutral
Formula: C₂₂H₁₉N₃O₂

SMILES:

O(c1ccc(OCCC)cc1)c1nc(nc2c1cccc2)-c1ccncc1

InChI:

InChI=1/C22H19N3O2/c1-2-15-26-17-7-9-18(10-8-17)27-22-19-5-3-4-6-20(19)24-21(25-22)16-11-13-23-14-12-16/h3-14H,2,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.3224 kcal/mol

Physical Properties
Molecular Weight: 357.413 g/mol	logS: -6.23527	SlogP: 5.2729	Reactive groups: 0

Topological Properties
Globularity: 0.0405786	Sterimol/B1: 2.33685	Sterimol/B2: 5.06338	Sterimol/B3: 5.6333
Sterimol/B4: 7.17274	Sterimol/L: 18.4157

Surface and Volume Properties
Accessible surface: 645.306	Positive charged surface: 424.298	Negative charged surface: 210.225	Volume: 349.25
Hydrophobic surface: 569.695	Hydrophilic surface: 75.611

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.