MMsINC Database Search


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

MMsINC code: MMs00883868

Type: Ionized
Formula: C₁₇H₂₂N₃O₄+

SMILES:

O1CC[NH+](CC1)CCCNC(=O)CN1C(=O)c2c(cccc2)C1=O

InChI:

InChI=1/C17H21N3O4/c21-15(18-6-3-7-19-8-10-24-11-9-19)12-20-16(22)13-4-1-2-5-14(13)17(20)23/h1-2,4-5H,3,6-12H2,(H,18,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.1023 kcal/mol

Physical Properties
Molecular Weight: 332.38 g/mol	logS: -2.47405	SlogP: -1.296	Reactive groups: 0

Topological Properties
Globularity: 0.0556144	Sterimol/B1: 2.51039	Sterimol/B2: 3.35809	Sterimol/B3: 3.75832
Sterimol/B4: 7.85615	Sterimol/L: 16.6171

Surface and Volume Properties
Accessible surface: 595.884	Positive charged surface: 432.734	Negative charged surface: 163.149	Volume: 317
Hydrophobic surface: 432.383	Hydrophilic surface: 163.501

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs00883867
CHEMDIV-ZINC02679562