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MMsINC code: MMs01701406

Type: Tautomer
Formula: C₂₀H₂₈N₂O₃

SMILES:

OC(=O)CC1(CCCCC1)CC(=O)N1CCN(CC1)c1ccccc1

InChI:

InChI=1/C20H28N2O3/c23-18(15-20(16-19(24)25)9-5-2-6-10-20)22-13-11-21(12-14-22)17-7-3-1-4-8-17/h1,3-4,7-8H,2,5-6,9-16H2,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=155.267 kcal/mol

Physical Properties
Molecular Weight: 344.455 g/mol	logS: -3.96322	SlogP: 3.1505	Reactive groups: 0

Topological Properties
Globularity: 0.11976	Sterimol/B1: 3.62954	Sterimol/B2: 3.83523	Sterimol/B3: 4.27425
Sterimol/B4: 6.56009	Sterimol/L: 16.0241

Surface and Volume Properties
Accessible surface: 591.25	Positive charged surface: 418.54	Negative charged surface: 172.71	Volume: 342.875
Hydrophobic surface: 489.729	Hydrophilic surface: 101.521

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs01701405
ENAMINE-ZINC06831716