MMsINC Database Search


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MMsINC code: MMs01376143

Type: Neutral
Formula: C₂₂H₂₄N₂O₃

SMILES:

o1nc(C)c(COc2ccc(cc2)CC(=O)NCCc2ccccc2)c1C

InChI:

InChI=1/C22H24N2O3/c1-16-21(17(2)27-24-16)15-26-20-10-8-19(9-11-20)14-22(25)23-13-12-18-6-4-3-5-7-18/h3-11H,12-15H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.957 kcal/mol

Physical Properties
Molecular Weight: 364.445 g/mol	logS: -4.51326	SlogP: 4.03818	Reactive groups: 0

Topological Properties
Globularity: 0.0372429	Sterimol/B1: 3.25964	Sterimol/B2: 3.37599	Sterimol/B3: 4.35511
Sterimol/B4: 7.00825	Sterimol/L: 21.1145

Surface and Volume Properties
Accessible surface: 692.233	Positive charged surface: 418.449	Negative charged surface: 273.785	Volume: 366
Hydrophobic surface: 614.254	Hydrophilic surface: 77.979

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.