MMsINC Database Search


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MMsINC code: MMs01807128

Type: Neutral
Formula: C₂₂H₁₉N₃O₂

SMILES:

O(CC)c1ccc(Nc2nc(nc3c2cccc3)-c2ccccc2O)cc1

InChI:

InChI=1/C22H19N3O2/c1-2-27-16-13-11-15(12-14-16)23-21-17-7-3-5-9-19(17)24-22(25-21)18-8-4-6-10-20(18)26/h3-14,26H,2H2,1H3,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.235 kcal/mol

Physical Properties
Molecular Weight: 357.413 g/mol	logS: -6.7673	SlogP: 5.1447	Reactive groups: 0

Topological Properties
Globularity: 0.0174823	Sterimol/B1: 2.78418	Sterimol/B2: 3.02745	Sterimol/B3: 6.87808
Sterimol/B4: 7.05656	Sterimol/L: 17.0932

Surface and Volume Properties
Accessible surface: 623.077	Positive charged surface: 373.523	Negative charged surface: 239.025	Volume: 345.75
Hydrophobic surface: 514.24	Hydrophilic surface: 108.837

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.