MMsINC Database Search


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

MMsINC code: MMs00349290

Type: Ionized
Formula: C₁₇H₂₃N₂O₅+

SMILES:

O(C)c1ccc(cc1)C1N(CC[NH2+]CCO)C(=O)C(=O)C1C(=O)C

InChI:

InChI=1/C17H22N2O5/c1-11(21)14-15(12-3-5-13(24-2)6-4-12)19(17(23)16(14)22)9-7-18-8-10-20/h3-6,14-15,18,20H,7-10H2,1-2H3/p+1/t14-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.268 kcal/mol

Physical Properties
Molecular Weight: 335.38 g/mol	logS: -1.59079	SlogP: -0.996	Reactive groups: 0

Topological Properties
Globularity: 0.113673	Sterimol/B1: 3.0346	Sterimol/B2: 4.07545	Sterimol/B3: 4.7092
Sterimol/B4: 8.97117	Sterimol/L: 15.1895

Surface and Volume Properties
Accessible surface: 590.934	Positive charged surface: 430.105	Negative charged surface: 160.829	Volume: 322.75
Hydrophobic surface: 401.556	Hydrophilic surface: 189.378

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs00349285
ASINEX-ZINC04535639