MMsINC Database Search


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MMsINC code: MMs01419550

Type: Neutral
Formula: C₂₁H₂₂N₂O₃

SMILES:

o1nc(C)c(COc2ccc(cc2)C(=O)Nc2ccccc2CC)c1C

InChI:

InChI=1/C21H22N2O3/c1-4-16-7-5-6-8-20(16)22-21(24)17-9-11-18(12-10-17)25-13-19-14(2)23-26-15(19)3/h5-12H,4,13H2,1-3H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.396 kcal/mol

Physical Properties
Molecular Weight: 350.418 g/mol	logS: -5.12197	SlogP: 4.95151	Reactive groups: 0

Topological Properties
Globularity: 0.0663037	Sterimol/B1: 2.4555	Sterimol/B2: 3.52944	Sterimol/B3: 5.54422
Sterimol/B4: 7.2207	Sterimol/L: 19.1466

Surface and Volume Properties
Accessible surface: 648.582	Positive charged surface: 363	Negative charged surface: 285.582	Volume: 348.5
Hydrophobic surface: 564.249	Hydrophilic surface: 84.333

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.