MMsINC Database Search


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MMsINC code: MMs01975016

Type: Ionized
Formula: C₁₃H₁₉N₂O₂+

SMILES:

OCC[NH+](Cc1ccccc1CC#N)CCO

InChI:

InChI=1/C13H18N2O2/c14-6-5-12-3-1-2-4-13(12)11-15(7-9-16)8-10-17/h1-4,16-17H,5,7-11H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.8267 kcal/mol

Physical Properties
Molecular Weight: 235.307 g/mol	logS: -1.23926	SlogP: -0.611446	Reactive groups: 0

Topological Properties
Globularity: 0.294002	Sterimol/B1: 3.51355	Sterimol/B2: 4.5518	Sterimol/B3: 4.67857
Sterimol/B4: 5.66991	Sterimol/L: 12.2

Surface and Volume Properties
Accessible surface: 449.097	Positive charged surface: 333.697	Negative charged surface: 115.399	Volume: 247.625
Hydrophobic surface: 304.087	Hydrophilic surface: 145.01

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

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Parent related molecule:

MMs01975015
IFLAB-ZINC00139597