MMsINC Database Search


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MMsINC code: MMs00064710

Type: Ionized
Formula: C₁₉H₂₉N₂O₃+

SMILES:

O(CC[NH+](CC)CC)c1cc2c(n(C)c(C)c2C(OCC)=O)cc1

InChI:

InChI=1/C19H28N2O3/c1-6-21(7-2)11-12-24-15-9-10-17-16(13-15)18(14(4)20(17)5)19(22)23-8-3/h9-10,13H,6-8,11-12H2,1-5H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9448 kcal/mol

Physical Properties
Molecular Weight: 333.452 g/mol	logS: -3.16942	SlogP: 2.32612	Reactive groups: 0

Topological Properties
Globularity: 0.0389982	Sterimol/B1: 2.98936	Sterimol/B2: 3.61116	Sterimol/B3: 3.7709
Sterimol/B4: 9.03025	Sterimol/L: 16.1849

Surface and Volume Properties
Accessible surface: 656.096	Positive charged surface: 488.86	Negative charged surface: 161.423	Volume: 355.625
Hydrophobic surface: 531.154	Hydrophilic surface: 124.942

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs00064709
ASINEX-ZINC00049454