MMsINC Database Search


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MMsINC code: MMs03211099

Type: Neutral
Formula: C₂₀H₃₁NO₂

SMILES:

O1C(CCCC)(C)C1CC\C(=C/COc1ccc(nc1)CC)\C

InChI:

InChI=1/C20H31NO2/c1-5-7-13-20(4)19(23-20)11-8-16(3)12-14-22-18-10-9-17(6-2)21-15-18/h9-10,12,15,19H,5-8,11,13-14H2,1-4H3/b16-12+/t19-,20+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.5217 kcal/mol

Physical Properties
Molecular Weight: 317.473 g/mol	logS: -3.7903	SlogP: 5.09697	Reactive groups: 1

Topological Properties
Globularity: 0.038899	Sterimol/B1: 2.4802	Sterimol/B2: 3.18263	Sterimol/B3: 4.27995
Sterimol/B4: 8.81755	Sterimol/L: 19.9614

Surface and Volume Properties
Accessible surface: 677.263	Positive charged surface: 483.454	Negative charged surface: 193.81	Volume: 352.75
Hydrophobic surface: 581.058	Hydrophilic surface: 96.205

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.