MMsINC Database Search


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MMsINC code: MMs03348882

Type: Neutral
Formula: C₁₃H₂₂NO+

SMILES:

OCC[N+](Cc1ccccc1)(CC)CC

InChI:

InChI=1/C13H22NO/c1-3-14(4-2,10-11-15)12-13-8-6-5-7-9-13/h5-9,15H,3-4,10-12H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.644 kcal/mol

Physical Properties
Molecular Weight: 208.325 g/mol	logS: -1.57783	SlogP: 2.3019	Reactive groups: 0

Topological Properties
Globularity: 0.154102	Sterimol/B1: 2.4008	Sterimol/B2: 3.10308	Sterimol/B3: 3.37557
Sterimol/B4: 7.2287	Sterimol/L: 12.2186

Surface and Volume Properties
Accessible surface: 411.121	Positive charged surface: 301.216	Negative charged surface: 109.905	Volume: 227.375
Hydrophobic surface: 320.732	Hydrophilic surface: 90.389

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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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Ions/Tautomers related molecules: no related molecules available.