MMsINC Database Search


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MMsINC code: MMs02313480

Type: Ionized
Formula: C₁₃H₁₉N₂O₂+

SMILES:

O1CC[NH+](CC1)C1CNc2c(cccc2)C1O

InChI:

InChI=1/C13H18N2O2/c16-13-10-3-1-2-4-11(10)14-9-12(13)15-5-7-17-8-6-15/h1-4,12-14,16H,5-9H2/p+1/t12-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.9106 kcal/mol

Physical Properties
Molecular Weight: 235.307 g/mol	logS: -1.26618	SlogP: -0.4753	Reactive groups: 0

Topological Properties
Globularity: 0.105953	Sterimol/B1: 2.88193	Sterimol/B2: 3.53938	Sterimol/B3: 3.72218
Sterimol/B4: 5.30302	Sterimol/L: 13.681

Surface and Volume Properties
Accessible surface: 440.927	Positive charged surface: 339.669	Negative charged surface: 101.258	Volume: 237.375
Hydrophobic surface: 350.965	Hydrophilic surface: 89.962

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs02313479
NCID-ZINC01678804