MMsINC Database Search


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

MMsINC code: MMs00112295

Type: Ionized
Formula: C₁₇H₂₂N₃O₄+

SMILES:

O1c2cc(ccc2OC1)C[NH+]1CCN(CC1)C1CC(=O)N(C)C1=O

InChI:

InChI=1/C17H21N3O4/c1-18-16(21)9-13(17(18)22)20-6-4-19(5-7-20)10-12-2-3-14-15(8-12)24-11-23-14/h2-3,8,13H,4-7,9-11H2,1H3/p+1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9843 kcal/mol

Physical Properties
Molecular Weight: 332.38 g/mol	logS: -1.71842	SlogP: -0.8605	Reactive groups: 0

Topological Properties
Globularity: 0.0800109	Sterimol/B1: 3.63714	Sterimol/B2: 3.80939	Sterimol/B3: 4.25668
Sterimol/B4: 4.76184	Sterimol/L: 17.8392

Surface and Volume Properties
Accessible surface: 573.152	Positive charged surface: 433.381	Negative charged surface: 139.771	Volume: 312.375
Hydrophobic surface: 424.295	Hydrophilic surface: 148.857

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 1
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:

Parent related molecule:

MMs00112294
ASINEX-ZINC00296474