MMsINC Database Search


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MMsINC code: MMs00281066

Type: Neutral
Formula: C₁₅H₂₀NO+

SMILES:

O1CC2CC(C1c1ccc[n+](c1)C)C(=CC2)C

InChI:

InChI=1/C15H20NO/c1-11-5-6-12-8-14(11)15(17-10-12)13-4-3-7-16(2)9-13/h3-5,7,9,12,14-15H,6,8,10H2,1-2H3/q+1/t12-,14-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.2785 kcal/mol

Physical Properties
Molecular Weight: 230.331 g/mol	logS: -1.16296	SlogP: 3.0096	Reactive groups: 0

Topological Properties
Globularity: 0.157181	Sterimol/B1: 2.37574	Sterimol/B2: 2.51246	Sterimol/B3: 4.80767
Sterimol/B4: 5.82418	Sterimol/L: 12.4955

Surface and Volume Properties
Accessible surface: 442.585	Positive charged surface: 350.693	Negative charged surface: 91.892	Volume: 242.25
Hydrophobic surface: 371.633	Hydrophilic surface: 70.952

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 3

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.