MMsINC Database Search


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MMsINC code: MMs00400772

Type: Neutral
Formula: C₁₄H₂₁N₂O+

SMILES:

O=C(N1CCCCC1)C[n+]1cccc(C)c1C

InChI:

InChI=1/C14H21N2O/c1-12-7-6-10-16(13(12)2)11-14(17)15-8-4-3-5-9-15/h6-7,10H,3-5,8-9,11H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.9286 kcal/mol

Physical Properties
Molecular Weight: 233.335 g/mol	logS: -1.29095	SlogP: 1.86984	Reactive groups: 0

Topological Properties
Globularity: 0.102861	Sterimol/B1: 2.52168	Sterimol/B2: 3.41064	Sterimol/B3: 3.67555
Sterimol/B4: 5.96029	Sterimol/L: 14.2898

Surface and Volume Properties
Accessible surface: 470.355	Positive charged surface: 347.635	Negative charged surface: 122.721	Volume: 247.25
Hydrophobic surface: 430.688	Hydrophilic surface: 39.667

Pharmacophoric Properties
Hydrogen bond donors: 0	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.