MMsINC Database Search


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MMsINC code: MMs02610584

Type: Neutral
Formula: C₂₂H₁₈N₄O

SMILES:

O(c1ccc(Nc2nc(nc(c2)-c2cccnc2)C)cc1)c1ccccc1

InChI:

InChI=1/C22H18N4O/c1-16-24-21(17-6-5-13-23-15-17)14-22(25-16)26-18-9-11-20(12-10-18)27-19-7-3-2-4-8-19/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)=101.409 kcal/mol

Physical Properties
Molecular Weight: 354.413 g/mol	logS: -5.13136	SlogP: 5.38292	Reactive groups: 0

Topological Properties
Globularity: 0.0573058	Sterimol/B1: 2.37802	Sterimol/B2: 3.0572	Sterimol/B3: 4.89934
Sterimol/B4: 9.74038	Sterimol/L: 16.8089

Surface and Volume Properties
Accessible surface: 635.749	Positive charged surface: 396.355	Negative charged surface: 234.083	Volume: 346.875
Hydrophobic surface: 553.469	Hydrophilic surface: 82.28

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.