MMsINC Database Search


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MMsINC code: MMs00819470

Type: Neutral
Formula: C₂₁H₂₂N₂O₃

SMILES:

O(Cc1ccccc1)c1nc(OCc2ccccc2)nc(c1)C(O)(C)C

InChI:

InChI=1/C21H22N2O3/c1-21(2,24)18-13-19(25-14-16-9-5-3-6-10-16)23-20(22-18)26-15-17-11-7-4-8-12-17/h3-13,24H,14-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.7559 kcal/mol

Physical Properties
Molecular Weight: 350.418 g/mol	logS: -5.41566	SlogP: 4.7063	Reactive groups: 0

Topological Properties
Globularity: 0.100621	Sterimol/B1: 2.83301	Sterimol/B2: 3.39192	Sterimol/B3: 3.93069
Sterimol/B4: 10.1641	Sterimol/L: 17.2555

Surface and Volume Properties
Accessible surface: 671.073	Positive charged surface: 406.58	Negative charged surface: 264.493	Volume: 351.625
Hydrophobic surface: 542.876	Hydrophilic surface: 128.197

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.