MMsINC Database Search


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MMsINC code: MMs02613469

Type: Neutral
Formula: C₂₂H₁₈N₄O

SMILES:

O(C)c1ccc(Nc2nc(nc(c2)-c2ccccc2)-c2ccncc2)cc1

InChI:

InChI=1/C22H18N4O/c1-27-19-9-7-18(8-10-19)24-21-15-20(16-5-3-2-4-6-16)25-22(26-21)17-11-13-23-14-12-17/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)=91.5583 kcal/mol

Physical Properties
Molecular Weight: 354.413 g/mol	logS: -6.0924	SlogP: 4.9578	Reactive groups: 0

Topological Properties
Globularity: 0.0185973	Sterimol/B1: 2.52764	Sterimol/B2: 3.59482	Sterimol/B3: 5.11255
Sterimol/B4: 7.17669	Sterimol/L: 18.3167

Surface and Volume Properties
Accessible surface: 617.51	Positive charged surface: 392.967	Negative charged surface: 213.476	Volume: 350
Hydrophobic surface: 541.255	Hydrophilic surface: 76.255

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.