MMsINC Database Search


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MMsINC code: MMs02227472

Type: Neutral
Formula: C₁₁H₁₆NO+

SMILES:

OC1(CCCC1)c1[n+](cccc1)C

InChI:

InChI=1/C11H16NO/c1-12-9-5-2-6-10(12)11(13)7-3-4-8-11/h2,5-6,9,13H,3-4,7-8H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.2532 kcal/mol

Physical Properties
Molecular Weight: 178.255 g/mol	logS: -0.87622	SlogP: 1.9434	Reactive groups: 0

Topological Properties
Globularity: 0.161487	Sterimol/B1: 2.13582	Sterimol/B2: 3.45609	Sterimol/B3: 3.62613
Sterimol/B4: 6.51808	Sterimol/L: 10.9672

Surface and Volume Properties
Accessible surface: 376.715	Positive charged surface: 285.643	Negative charged surface: 91.0714	Volume: 187.875
Hydrophobic surface: 308.368	Hydrophilic surface: 68.347

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.