MMsINC Database Search


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

MMsINC code: MMs01517724

Type: Neutral
Formula: C₁₉H₂₃N₄O₃+

SMILES:

Oc1ccccc1N1CC[NH+](CC1)CC(=O)Nc1ccc(cc1)C(=O)N

InChI:

InChI=1/C19H22N4O3/c20-19(26)14-5-7-15(8-6-14)21-18(25)13-22-9-11-23(12-10-22)16-3-1-2-4-17(16)24/h1-8,24H,9-13H2,(H2,20,26)(H,21,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.529 kcal/mol

Physical Properties
Molecular Weight: 355.418 g/mol	logS: -3.22123	SlogP: -0.1653	Reactive groups: 0

Topological Properties
Globularity: 0.0464368	Sterimol/B1: 2.89203	Sterimol/B2: 3.0715	Sterimol/B3: 4.74705
Sterimol/B4: 5.18146	Sterimol/L: 20.8992

Surface and Volume Properties
Accessible surface: 629.774	Positive charged surface: 417.981	Negative charged surface: 211.793	Volume: 344.5
Hydrophobic surface: 428.577	Hydrophilic surface: 201.197

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

MMs01517725
ENAMINE-ZINC03583104