MMsINC Database Search


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MMsINC code: MMs00998918

Type: Neutral
Formula: C₂₂H₁₉N₃O₃

SMILES:

o1nc(nc1-c1ccccc1OCC)-c1ccc(nc1OC)-c1ccccc1

InChI:

InChI=1/C22H19N3O3/c1-3-27-19-12-8-7-11-16(19)22-24-20(25-28-22)17-13-14-18(23-21(17)26-2)15-9-5-4-6-10-15/h4-14H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.615 kcal/mol

Physical Properties
Molecular Weight: 373.412 g/mol	logS: -7.91384	SlogP: 4.8729	Reactive groups: 0

Topological Properties
Globularity: 0.00388698	Sterimol/B1: 2.37828	Sterimol/B2: 2.39326	Sterimol/B3: 2.72814
Sterimol/B4: 8.88238	Sterimol/L: 19.2512

Surface and Volume Properties
Accessible surface: 668.828	Positive charged surface: 420.702	Negative charged surface: 242.733	Volume: 359.375
Hydrophobic surface: 577.14	Hydrophilic surface: 91.688

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.