MMsINC Database Search


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MMsINC code: MMs01852539

Type: Neutral
Formula: C₂₂H₁₉N₃O₃

SMILES:

o1nc(nc1-c1ccc(cc1)C)-c1ccc(nc1OC)-c1ccc(OC)cc1

InChI:

InChI=1/C22H19N3O3/c1-14-4-6-16(7-5-14)21-24-20(25-28-21)18-12-13-19(23-22(18)27-3)15-8-10-17(26-2)11-9-15/h4-13H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.263 kcal/mol

Physical Properties
Molecular Weight: 373.412 g/mol	logS: -8.06055	SlogP: 4.79122	Reactive groups: 0

Topological Properties
Globularity: 0.003162	Sterimol/B1: 2.37814	Sterimol/B2: 2.51268	Sterimol/B3: 2.842
Sterimol/B4: 7.9493	Sterimol/L: 22.3394

Surface and Volume Properties
Accessible surface: 669.52	Positive charged surface: 423.043	Negative charged surface: 240.942	Volume: 359.75
Hydrophobic surface: 591.218	Hydrophilic surface: 78.302

Pharmacophoric Properties
Hydrogen bond donors: 0	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.