MMsINC Database Search


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MMsINC code: MMs00453895

Type: Neutral
Formula: C₂₂H₁₆N₄O

SMILES:

O=C1N(c2c(-c3nn(Nc4ccccc4)cc13)cccc2)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.001 kcal/mol

Physical Properties
Molecular Weight: 352.397 g/mol	logS: -5.67362	SlogP: 4.7172	Reactive groups: 0

Topological Properties
Globularity: 0.0391967	Sterimol/B1: 3.56317	Sterimol/B2: 3.7236	Sterimol/B3: 5.26453
Sterimol/B4: 5.46791	Sterimol/L: 18.2082

Surface and Volume Properties
Accessible surface: 603.239	Positive charged surface: 327.759	Negative charged surface: 275.479	Volume: 336.75
Hydrophobic surface: 514.602	Hydrophilic surface: 88.637

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.