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MMsINC code: MMs01822343

Type: Neutral
Formula: C₂₃H₂₁N₃O₃

SMILES:

O(C)c1c(OC)cc(cc1OC)\C=N/c1ccccc1-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C23H21N3O3/c1-27-20-12-15(13-21(28-2)22(20)29-3)14-24-17-9-5-4-8-16(17)23-25-18-10-6-7-11-19(18)26-23/h4-14H,1-3H3,(H,25,26)/b24-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=202.244 kcal/mol

Physical Properties
Molecular Weight: 387.439 g/mol	logS: -6.56612	SlogP: 5.0063	Reactive groups: 0

Topological Properties
Globularity: 0.223754	Sterimol/B1: 3.72947	Sterimol/B2: 3.73471	Sterimol/B3: 6.06902
Sterimol/B4: 7.69865	Sterimol/L: 15.8057

Surface and Volume Properties
Accessible surface: 625.194	Positive charged surface: 456.78	Negative charged surface: 168.414	Volume: 369.625
Hydrophobic surface: 558.926	Hydrophilic surface: 66.268

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.