MMsINC Database Search


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MMsINC code: MMs03086124

Type: Neutral
Formula: C₂₂H₁₉N₃O₂

SMILES:

O(C)c1ccc2c(cccc2)c1\C=N\Nc1c2c(ncc1)cc(OC)cc2

InChI:

InChI=1/C22H19N3O2/c1-26-16-8-9-18-20(11-12-23-21(18)13-16)25-24-14-19-17-6-4-3-5-15(17)7-10-22(19)27-2/h3-14H,1-2H3,(H,23,25)/b24-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.346 kcal/mol

Physical Properties
Molecular Weight: 357.413 g/mol	logS: -5.57409	SlogP: 4.8512	Reactive groups: 0

Topological Properties
Globularity: 0.00323687	Sterimol/B1: 2.37391	Sterimol/B2: 2.38177	Sterimol/B3: 3.82306
Sterimol/B4: 7.73064	Sterimol/L: 18.8746

Surface and Volume Properties
Accessible surface: 625.76	Positive charged surface: 414.673	Negative charged surface: 193.739	Volume: 349.125
Hydrophobic surface: 560.616	Hydrophilic surface: 65.144

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.