MMsINC Database Search


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MMsINC code: MMs01857736

Type: Neutral
Formula: C₂₂H₁₉N₃O₄

SMILES:

o1nc(nc1-c1cc(OC)ccc1)-c1ccc(nc1OC)-c1ccc(OC)cc1

InChI:

InChI=1/C22H19N3O4/c1-26-16-9-7-14(8-10-16)19-12-11-18(22(23-19)28-3)20-24-21(29-25-20)15-5-4-6-17(13-15)27-2/h4-13H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.959 kcal/mol

Physical Properties
Molecular Weight: 389.411 g/mol	logS: -7.63701	SlogP: 4.4914	Reactive groups: 0

Topological Properties
Globularity: 0.00289539	Sterimol/B1: 2.37467	Sterimol/B2: 2.38081	Sterimol/B3: 3.08719
Sterimol/B4: 8.04997	Sterimol/L: 23.3607

Surface and Volume Properties
Accessible surface: 687.781	Positive charged surface: 463.019	Negative charged surface: 218.798	Volume: 366
Hydrophobic surface: 596.623	Hydrophilic surface: 91.158

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1

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Ions/Tautomers related molecules: no related molecules available.