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MMsINC code: MMs01393080

Type: Tautomer
Formula: C₂₀H₂₆N₂O₃

SMILES:

o1c2c(cc1C(=O)NCC1(N3CCOCC3)CCCCC1)cccc2

InChI:

InChI=1/C20H26N2O3/c23-19(18-14-16-6-2-3-7-17(16)25-18)21-15-20(8-4-1-5-9-20)22-10-12-24-13-11-22/h2-3,6-7,14H,1,4-5,8-13,15H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.773 kcal/mol

Physical Properties
Molecular Weight: 342.439 g/mol	logS: -4.78977	SlogP: 3.1977	Reactive groups: 0

Topological Properties
Globularity: 0.129987	Sterimol/B1: 3.67959	Sterimol/B2: 4.17045	Sterimol/B3: 5.05066
Sterimol/B4: 5.6856	Sterimol/L: 15.9692

Surface and Volume Properties
Accessible surface: 597.574	Positive charged surface: 419.395	Negative charged surface: 172.105	Volume: 337.625
Hydrophobic surface: 541.029	Hydrophilic surface: 56.545

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:

MMs01393079
ENAMINE-ZINC03356595