MMsINC Database Search


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MMsINC code: MMs03006325

Type: Neutral
Formula: C₁₃H₂₀NO+

SMILES:

OC1(CC[N+](CC1)(C)C)c1ccccc1

InChI:

InChI=1/C13H20NO/c1-14(2)10-8-13(15,9-11-14)12-6-4-3-5-7-12/h3-7,15H,8-11H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4251 kcal/mol

Physical Properties
Molecular Weight: 206.309 g/mol	logS: -1.47579	SlogP: 2.0559	Reactive groups: 0

Topological Properties
Globularity: 0.124293	Sterimol/B1: 3.33643	Sterimol/B2: 3.56348	Sterimol/B3: 3.65433
Sterimol/B4: 4.21024	Sterimol/L: 12.8215

Surface and Volume Properties
Accessible surface: 412.956	Positive charged surface: 311.907	Negative charged surface: 101.049	Volume: 223.125
Hydrophobic surface: 343.162	Hydrophilic surface: 69.794

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.