MMsINC Database Search


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

MMsINC code: MMs00322221

Type: Ionized
Formula: C₁₈H₃₃N₂O₄+

SMILES:

O1CC[NH+](CC1)CCCNC(=O)C(C(OCC)=O)C1CCCCC1

InChI:

InChI=1/C18H32N2O4/c1-2-24-18(22)16(15-7-4-3-5-8-15)17(21)19-9-6-10-20-11-13-23-14-12-20/h15-16H,2-14H2,1H3,(H,19,21)/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.8643 kcal/mol

Physical Properties
Molecular Weight: 341.472 g/mol	logS: -3.42299	SlogP: 0.1674	Reactive groups: 0

Topological Properties
Globularity: 0.0928396	Sterimol/B1: 2.01428	Sterimol/B2: 3.75371	Sterimol/B3: 4.48765
Sterimol/B4: 10.8505	Sterimol/L: 16.5649

Surface and Volume Properties
Accessible surface: 658.111	Positive charged surface: 552.292	Negative charged surface: 105.819	Volume: 353.25
Hydrophobic surface: 537.823	Hydrophilic surface: 120.288

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs00322220
ASINEX-ZINC04268436