MMsINC Database Search


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MMsINC code: MMs00448352

Type: Neutral
Formula: C₁₃H₂₂NO₂+

SMILES:

OC(C([N+](CCO)(C)C)C)c1ccccc1

InChI:

InChI=1/C13H22NO2/c1-11(14(2,3)9-10-15)13(16)12-7-5-4-6-8-12/h4-8,11,13,15-16H,9-10H2,1-3H3/q+1/t11-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.777 kcal/mol

Physical Properties
Molecular Weight: 224.324 g/mol	logS: -1.04808	SlogP: 1.2727	Reactive groups: 0

Topological Properties
Globularity: 0.116856	Sterimol/B1: 2.19982	Sterimol/B2: 2.48822	Sterimol/B3: 4.46287
Sterimol/B4: 5.29349	Sterimol/L: 13.9447

Surface and Volume Properties
Accessible surface: 432.257	Positive charged surface: 316.143	Negative charged surface: 116.114	Volume: 237.5
Hydrophobic surface: 321.647	Hydrophilic surface: 110.61

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

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Ions/Tautomers related molecules: no related molecules available.