MMsINC Database Search


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MMsINC code: MMs00778869

Type: Neutral
Formula: C₂₂H₂₂N₂O₃

SMILES:

O1CCN(CC1)c1ccc(NCc2c3c(ccc2)cccc3)cc1C(O)=O

InChI:

InChI=1/C22H22N2O3/c25-22(26)20-14-18(8-9-21(20)24-10-12-27-13-11-24)23-15-17-6-3-5-16-4-1-2-7-19(16)17/h1-9,14,23H,10-13,15H2,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=166.229 kcal/mol

Physical Properties
Molecular Weight: 362.429 g/mol	logS: -5.01541	SlogP: 4.2531	Reactive groups: 0

Topological Properties
Globularity: 0.0858351	Sterimol/B1: 2.46893	Sterimol/B2: 2.90821	Sterimol/B3: 6.14645
Sterimol/B4: 7.05967	Sterimol/L: 17.4859

Surface and Volume Properties
Accessible surface: 627.618	Positive charged surface: 412.724	Negative charged surface: 205.238	Volume: 353.75
Hydrophobic surface: 508.501	Hydrophilic surface: 119.117

Pharmacophoric Properties
Hydrogen bond donors: 3	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.