MMsINC Database Search


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

MMsINC code: MMs01478296

Type: Neutral
Formula: C₂₂H₂₃N₃O₃

SMILES:

O(CC(=O)NCCCN1CCCC1=O)c1ccc(cc1)-c1ccc(cc1)C#N

InChI:

InChI=1/C22H23N3O3/c23-15-17-4-6-18(7-5-17)19-8-10-20(11-9-19)28-16-21(26)24-12-2-14-25-13-1-3-22(25)27/h4-11H,1-3,12-14,16H2,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.8168 kcal/mol

Physical Properties
Molecular Weight: 377.444 g/mol	logS: -4.88602	SlogP: 2.73278	Reactive groups: 0

Topological Properties
Globularity: 0.0128055	Sterimol/B1: 2.54882	Sterimol/B2: 3.37533	Sterimol/B3: 4.02667
Sterimol/B4: 6.75255	Sterimol/L: 24.6918

Surface and Volume Properties
Accessible surface: 703.753	Positive charged surface: 430.989	Negative charged surface: 261.693	Volume: 370.5
Hydrophobic surface: 526.739	Hydrophilic surface: 177.014

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: no related molecules available.