MMsINC Database Search


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MMsINC code: MMs02856737

Type: Neutral
Formula: C₁₄H₂₀NO+

SMILES:

O1c2c(C=CC1[N+](CC)(CC)C)cccc2

InChI:

InChI=1/C14H20NO/c1-4-15(3,5-2)14-11-10-12-8-6-7-9-13(12)16-14/h6-11,14H,4-5H2,1-3H3/q+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.3557 kcal/mol

Physical Properties
Molecular Weight: 218.32 g/mol	logS: -2.36614	SlogP: 2.9047	Reactive groups: 0

Topological Properties
Globularity: 0.220177	Sterimol/B1: 2.51239	Sterimol/B2: 2.81199	Sterimol/B3: 4.50899
Sterimol/B4: 6.02325	Sterimol/L: 11.6636

Surface and Volume Properties
Accessible surface: 414.26	Positive charged surface: 283.406	Negative charged surface: 130.854	Volume: 231.875
Hydrophobic surface: 333.94	Hydrophilic surface: 80.32

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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.