MMsINC Database Search


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MMsINC code: MMs01066115

Type: Neutral
Formula: C₂₁H₂₂N₂O₃

SMILES:

o1c(nc(COc2ccccc2)c1C)-c1ccc(cc1)C(=O)NC(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0028 kcal/mol

Physical Properties
Molecular Weight: 350.418 g/mol	logS: -5.97021	SlogP: 4.63362	Reactive groups: 0

Topological Properties
Globularity: 0.0339636	Sterimol/B1: 2.22294	Sterimol/B2: 3.61154	Sterimol/B3: 3.87839
Sterimol/B4: 7.73253	Sterimol/L: 20.5275

Surface and Volume Properties
Accessible surface: 671.327	Positive charged surface: 402.954	Negative charged surface: 268.373	Volume: 348
Hydrophobic surface: 555.482	Hydrophilic surface: 115.845

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.