MMsINC Database Search


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

MMsINC code: MMs02427467

Type: Neutral
Formula: C₂₀H₂₄N₂O₃

SMILES:

O1c2c(C(=O)c3c1cccc3)c(NCCN(CC)CC)ccc2CO

InChI:

InChI=1/C20H24N2O3/c1-3-22(4-2)12-11-21-16-10-9-14(13-23)20-18(16)19(24)15-7-5-6-8-17(15)25-20/h5-10,21,23H,3-4,11-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.0544 kcal/mol

Physical Properties
Molecular Weight: 340.423 g/mol	logS: -4.12643	SlogP: 3.5357	Reactive groups: 0

Topological Properties
Globularity: 0.0328808	Sterimol/B1: 2.34274	Sterimol/B2: 3.92489	Sterimol/B3: 4.83538
Sterimol/B4: 8.68978	Sterimol/L: 16.8426

Surface and Volume Properties
Accessible surface: 623.862	Positive charged surface: 435.264	Negative charged surface: 188.598	Volume: 338.25
Hydrophobic surface: 488.504	Hydrophilic surface: 135.358

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:

Ions/Tautomers related molecules

MMs02427468
NCID-ZINC05010727