MMsINC Database Search


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MMsINC code: MMs02689357

Type: Neutral
Formula: C₁₄H₁₆NO+

SMILES:

OCc1[n+](cccc1)CCc1ccccc1

InChI:

InChI=1/C14H16NO/c16-12-14-8-4-5-10-15(14)11-9-13-6-2-1-3-7-13/h1-8,10,16H,9,11-12H2/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9371 kcal/mol

Physical Properties
Molecular Weight: 214.288 g/mol	logS: -1.74967	SlogP: 2.24187	Reactive groups: 0

Topological Properties
Globularity: 0.0338309	Sterimol/B1: 2.56344	Sterimol/B2: 2.90013	Sterimol/B3: 4.47229
Sterimol/B4: 5.03318	Sterimol/L: 14.1251

Surface and Volume Properties
Accessible surface: 447.872	Positive charged surface: 285.658	Negative charged surface: 162.213	Volume: 226.125
Hydrophobic surface: 369.612	Hydrophilic surface: 78.26

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.