MMsINC Database Search


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MMsINC code: MMs01676011

Type: Neutral
Formula: C₂₂H₁₆N₄O

SMILES:

Oc1cc(ccc1)-c1[nH]nc(c1-c1ccccc1)-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C22H16N4O/c27-16-10-6-9-15(13-16)20-19(14-7-2-1-3-8-14)21(26-25-20)22-23-17-11-4-5-12-18(17)24-22/h1-13,27H,(H,23,24)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.5919 kcal/mol

Physical Properties
Molecular Weight: 352.397 g/mol	logS: -7.35469	SlogP: 4.9926	Reactive groups: 0

Topological Properties
Globularity: 0.0501139	Sterimol/B1: 2.55715	Sterimol/B2: 3.39556	Sterimol/B3: 3.69174
Sterimol/B4: 8.3277	Sterimol/L: 17.1801

Surface and Volume Properties
Accessible surface: 600.487	Positive charged surface: 364.318	Negative charged surface: 236.168	Volume: 335.75
Hydrophobic surface: 454.892	Hydrophilic surface: 145.595

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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: 0

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Ions/Tautomers related molecules: no related molecules available.