MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02826172

Type: Neutral
Formula: C₂₀H₂₉NO₃

SMILES:

OC1(CCCC1)C(C(OCCN1CCCCC1)=O)c1ccccc1

InChI:

InChI=1/C20H29NO3/c22-19(24-16-15-21-13-7-2-8-14-21)18(17-9-3-1-4-10-17)20(23)11-5-6-12-20/h1,3-4,9-10,18,23H,2,5-8,11-16H2/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.2996 kcal/mol

Physical Properties
Molecular Weight: 331.456 g/mol	logS: -3.10806	SlogP: 3.1044	Reactive groups: 0

Topological Properties
Globularity: 0.120951	Sterimol/B1: 3.28284	Sterimol/B2: 3.51645	Sterimol/B3: 4.35648
Sterimol/B4: 7.07462	Sterimol/L: 15.7149

Surface and Volume Properties
Accessible surface: 583.944	Positive charged surface: 443.456	Negative charged surface: 140.488	Volume: 341.625
Hydrophobic surface: 540.042	Hydrophilic surface: 43.902

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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:

Ions/Tautomers related molecules

MMs02826173
PUBCHEM-ZINC01852112