MMsINC Database Search


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MMsINC code: MMs00645548

Type: Neutral
Formula: C₂₃H₂₁N₃O₃

SMILES:

O(C)c1ccccc1C(=O)Nc1nc2c(n1CCOc1ccccc1)cccc2

InChI:

InChI=1/C23H21N3O3/c1-28-21-14-8-5-11-18(21)22(27)25-23-24-19-12-6-7-13-20(19)26(23)15-16-29-17-9-3-2-4-10-17/h2-14H,15-16H2,1H3,(H,24,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.816 kcal/mol

Physical Properties
Molecular Weight: 387.439 g/mol	logS: -6.16542	SlogP: 4.6426	Reactive groups: 0

Topological Properties
Globularity: 0.0804956	Sterimol/B1: 3.39118	Sterimol/B2: 4.74384	Sterimol/B3: 5.99478
Sterimol/B4: 8.09394	Sterimol/L: 16.2854

Surface and Volume Properties
Accessible surface: 693.972	Positive charged surface: 429.873	Negative charged surface: 264.099	Volume: 375.875
Hydrophobic surface: 628.596	Hydrophilic surface: 65.376

Pharmacophoric Properties
Hydrogen bond donors: 1	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.