MMsINC Database Search


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

MMsINC code: MMs01865341

Type: Ionized
Formula: C₂₀H₂₃N₂O₃+

SMILES:

O\1c2c(ccc(O)c2C[NH+](CCCC)C)C(=O)/C/1=C/c1ccncc1

InChI:

InChI=1/C20H22N2O3/c1-3-4-11-22(2)13-16-17(23)6-5-15-19(24)18(25-20(15)16)12-14-7-9-21-10-8-14/h5-10,12,23H,3-4,11,13H2,1-2H3/p+1/b18-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.1907 kcal/mol

Physical Properties
Molecular Weight: 339.415 g/mol	logS: -3.81966	SlogP: 2.4846	Reactive groups: 1

Topological Properties
Globularity: 0.0388184	Sterimol/B1: 3.07142	Sterimol/B2: 3.26458	Sterimol/B3: 3.94985
Sterimol/B4: 6.49857	Sterimol/L: 19.9243

Surface and Volume Properties
Accessible surface: 623.351	Positive charged surface: 471.163	Negative charged surface: 152.187	Volume: 340.25
Hydrophobic surface: 495.494	Hydrophilic surface: 127.857

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

Parent related molecule:

MMs01865340
IBS-ZINC02440722