MMsINC Database Search


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

MMsINC code: MMs00611592

Type: Neutral
Formula: C₂₀H₂₁NO₃

SMILES:

O1CCCC1CNC(=O)CC1c2c(Oc3c1cccc3)cccc2

InChI:

InChI=1/C20H21NO3/c22-20(21-13-14-6-5-11-23-14)12-17-15-7-1-3-9-18(15)24-19-10-4-2-8-16(17)19/h1-4,7-10,14,17H,5-6,11-13H2,(H,21,22)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.925 kcal/mol

Physical Properties
Molecular Weight: 323.392 g/mol	logS: -4.36083	SlogP: 3.6095	Reactive groups: 0

Topological Properties
Globularity: 0.159703	Sterimol/B1: 2.35932	Sterimol/B2: 3.50936	Sterimol/B3: 4.67164
Sterimol/B4: 9.44317	Sterimol/L: 14.1502

Surface and Volume Properties
Accessible surface: 585.136	Positive charged surface: 400.742	Negative charged surface: 184.394	Volume: 314.875
Hydrophobic surface: 552.433	Hydrophilic surface: 32.703

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.