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MMsINC code: MMs01327418

Type: Tautomer
Formula: C₂₂H₂₆N₂O₃

SMILES:

O(C(=O)c1ccc(NC(=O)CN2CCC(CC2)Cc2ccccc2)cc1)C

InChI:

InChI=1/C22H26N2O3/c1-27-22(26)19-7-9-20(10-8-19)23-21(25)16-24-13-11-18(12-14-24)15-17-5-3-2-4-6-17/h2-10,18H,11-16H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.306 kcal/mol

Physical Properties
Molecular Weight: 366.461 g/mol	logS: -4.63812	SlogP: 3.36637	Reactive groups: 0

Topological Properties
Globularity: 0.0440343	Sterimol/B1: 3.60629	Sterimol/B2: 3.67475	Sterimol/B3: 3.73953
Sterimol/B4: 7.33701	Sterimol/L: 20.5794

Surface and Volume Properties
Accessible surface: 667.235	Positive charged surface: 472.216	Negative charged surface: 195.019	Volume: 367
Hydrophobic surface: 589.971	Hydrophilic surface: 77.264

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

search links for this molecule:

Parent related molecule:

MMs01327417
ENAMINE-ZINC03245554