MMsINC Database Search


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

MMsINC code: MMs00713831

Type: Ionized
Formula: C₁₈H₃₁N₂O₃+

SMILES:

O(CCOCC(O)CN1CC[NH+](CC1)C)c1c(cccc1C)C

InChI:

InChI=1/C18H30N2O3/c1-15-5-4-6-16(2)18(15)23-12-11-22-14-17(21)13-20-9-7-19(3)8-10-20/h4-6,17,21H,7-14H2,1-3H3/p+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.108 kcal/mol

Physical Properties
Molecular Weight: 323.457 g/mol	logS: -1.61653	SlogP: -0.10996	Reactive groups: 0

Topological Properties
Globularity: 0.0290207	Sterimol/B1: 2.54052	Sterimol/B2: 3.12044	Sterimol/B3: 3.43831
Sterimol/B4: 6.35622	Sterimol/L: 19.836

Surface and Volume Properties
Accessible surface: 647.299	Positive charged surface: 520.838	Negative charged surface: 126.461	Volume: 345.625
Hydrophobic surface: 560.621	Hydrophilic surface: 86.678

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

MMs00713830
CHEMBRIDGE-ZINC02709935