MMsINC Database Search


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MMsINC code: MMs01324500

Type: Neutral
Formula: C₂₂H₁₇N₃O₃

SMILES:

O(c1ccccc1NC(=O)COc1ncnc2c1cccc2)c1ccccc1

InChI:

InChI=1/C22H17N3O3/c26-21(14-27-22-17-10-4-5-11-18(17)23-15-24-22)25-19-12-6-7-13-20(19)28-16-8-2-1-3-9-16/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)=108.512 kcal/mol

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

Topological Properties
Globularity: 0.0335299	Sterimol/B1: 3.37618	Sterimol/B2: 3.39131	Sterimol/B3: 3.82194
Sterimol/B4: 7.80632	Sterimol/L: 19.9278

Surface and Volume Properties
Accessible surface: 653.788	Positive charged surface: 401.104	Negative charged surface: 247.816	Volume: 349.875
Hydrophobic surface: 535.837	Hydrophilic surface: 117.951

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.