MMsINC Database Search


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

ENAMINE-ZINC03454631

MMsINC code: MMs01453202

Type: Neutral
Formula: C₂₂H₂₆N₃O₃+

SMILES:

O(C(=O)Cn1c2c([nH+]c1C)cccc2)CC(=O)NC(CCc1ccccc1)C

InChI:

InChI=1/C22H25N3O3/c1-16(12-13-18-8-4-3-5-9-18)23-21(26)15-28-22(27)14-25-17(2)24-19-10-6-7-11-20(19)25/h3-11,16H,12-15H2,1-2H3,(H,23,26)/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.5329 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 380.468 g/mol	logS: -4.60558	SlogP: 2.71089	Reactive groups: 1

Topological Properties
Globularity: 0.0382642	Sterimol/B1: 2.958	Sterimol/B2: 3.62292	Sterimol/B3: 3.79026
Sterimol/B4: 8.40476	Sterimol/L: 18.0639

Surface and Volume Properties
Accessible surface: 717.159	Positive charged surface: 458.054	Negative charged surface: 259.105	Volume: 385.625
Hydrophobic surface: 576.753	Hydrophilic surface: 140.406

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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

MMs01453203
ENAMINE-ZINC03454631