MMsINC Database Search


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MMsINC code: MMs02613423

Type: Neutral
Formula: C₂₂H₁₈N₄O

SMILES:

O(C)c1ccc(Nc2nc(nc(c2)-c2ccccc2)-c2ncccc2)cc1

InChI:

InChI=1/C22H18N4O/c1-27-18-12-10-17(11-13-18)24-21-15-20(16-7-3-2-4-8-16)25-22(26-21)19-9-5-6-14-23-19/h2-15H,1H3,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.93 kcal/mol

Physical Properties
Molecular Weight: 354.413 g/mol	logS: -6.0612	SlogP: 4.9578	Reactive groups: 0

Topological Properties
Globularity: 0.0188651	Sterimol/B1: 2.52698	Sterimol/B2: 3.61687	Sterimol/B3: 4.99056
Sterimol/B4: 7.71672	Sterimol/L: 18.3458

Surface and Volume Properties
Accessible surface: 622.935	Positive charged surface: 392.098	Negative charged surface: 225.167	Volume: 349.375
Hydrophobic surface: 546.748	Hydrophilic surface: 76.187

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.