MMsINC Database Search


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MMsINC code: MMs00661755

Type: Neutral
Formula: C₂₂H₁₈N₄O₂

SMILES:

O(C)c1ccc(NC(=O)c2cn(nc2-c2ccncc2)-c2ccccc2)cc1

InChI:

InChI=1/C22H18N4O2/c1-28-19-9-7-17(8-10-19)24-22(27)20-15-26(18-5-3-2-4-6-18)25-21(20)16-11-13-23-14-12-16/h2-15H,1H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.648 kcal/mol

Physical Properties
Molecular Weight: 370.412 g/mol	logS: -4.6962	SlogP: 4.1952	Reactive groups: 0

Topological Properties
Globularity: 0.0188095	Sterimol/B1: 2.54828	Sterimol/B2: 3.40073	Sterimol/B3: 4.94808
Sterimol/B4: 8.153	Sterimol/L: 19.0339

Surface and Volume Properties
Accessible surface: 649.074	Positive charged surface: 410.695	Negative charged surface: 238.379	Volume: 355.875
Hydrophobic surface: 570.483	Hydrophilic surface: 78.591

Pharmacophoric Properties
Hydrogen bond donors: 1	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.