MMsINC Database Search


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MMsINC code: MMs01268848

Type: Neutral
Formula: C₂₁H₂₂N₂O₃

SMILES:

o1nc(C)c(COc2cc(ccc2)C(=O)NCc2ccc(cc2)C)c1C

InChI:

InChI=1/C21H22N2O3/c1-14-7-9-17(10-8-14)12-22-21(24)18-5-4-6-19(11-18)25-13-20-15(2)23-26-16(20)3/h4-11H,12-13H2,1-3H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8999 kcal/mol

Physical Properties
Molecular Weight: 350.418 g/mol	logS: -4.86424	SlogP: 4.64166	Reactive groups: 0

Topological Properties
Globularity: 0.0503357	Sterimol/B1: 3.43976	Sterimol/B2: 4.59441	Sterimol/B3: 4.64837
Sterimol/B4: 5.28256	Sterimol/L: 20.6636

Surface and Volume Properties
Accessible surface: 668.839	Positive charged surface: 378.185	Negative charged surface: 290.654	Volume: 351.625
Hydrophobic surface: 585.992	Hydrophilic surface: 82.847

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.