MMsINC Database Search


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MMsINC code: MMs00344729

Type: Ionized
Formula: C₁₈H₂₉N₂O₄+

SMILES:

O1CC[NH+](CC1)CCCNC(=O)c1cc(OCC)cc(OCC)c1

InChI:

InChI=1/C18H28N2O4/c1-3-23-16-12-15(13-17(14-16)24-4-2)18(21)19-6-5-7-20-8-10-22-11-9-20/h12-14H,3-11H2,1-2H3,(H,19,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1736 kcal/mol

Physical Properties
Molecular Weight: 337.44 g/mol	logS: -2.65294	SlogP: 0.519	Reactive groups: 0

Topological Properties
Globularity: 0.0628249	Sterimol/B1: 2.08994	Sterimol/B2: 4.08233	Sterimol/B3: 5.06573
Sterimol/B4: 9.75979	Sterimol/L: 19.3393

Surface and Volume Properties
Accessible surface: 669.449	Positive charged surface: 538.301	Negative charged surface: 131.148	Volume: 349.375
Hydrophobic surface: 531.768	Hydrophilic surface: 137.681

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:

MMs00344728
ASINEX-ZINC04503086