MMsINC Database Search


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MMsINC code: MMs01340172

Type: Neutral
Formula: C₂₂H₁₇N₃O₃

SMILES:

O(c1cc(NC(=O)COc2ncnc3c2cccc3)ccc1)c1ccccc1

InChI:

InChI=1/C22H17N3O3/c26-21(14-27-22-19-11-4-5-12-20(19)23-15-24-22)25-16-7-6-10-18(13-16)28-17-8-2-1-3-9-17/h1-13,15H,14H2,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.434 kcal/mol

Physical Properties
Molecular Weight: 371.396 g/mol	logS: -6.2752	SlogP: 4.4396	Reactive groups: 0

Topological Properties
Globularity: 0.0219123	Sterimol/B1: 3.12658	Sterimol/B2: 4.53876	Sterimol/B3: 4.68834
Sterimol/B4: 5.71644	Sterimol/L: 21.0478

Surface and Volume Properties
Accessible surface: 655.793	Positive charged surface: 393.301	Negative charged surface: 257.77	Volume: 349.375
Hydrophobic surface: 537.77	Hydrophilic surface: 118.023

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.