MMsINC Database Search


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MMsINC code: MMs01732793

Type: Neutral
Formula: C₁₂H₂₀NO+

SMILES:

OC(CC[N+](C)(C)C)c1ccccc1

InChI:

InChI=1/C12H20NO/c1-13(2,3)10-9-12(14)11-7-5-4-6-8-11/h4-8,12,14H,9-10H2,1-3H3/q+1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.3947 kcal/mol

Physical Properties
Molecular Weight: 194.298 g/mol	logS: -1.12518	SlogP: 1.9118	Reactive groups: 0

Topological Properties
Globularity: 0.120018	Sterimol/B1: 2.42162	Sterimol/B2: 2.44816	Sterimol/B3: 4.51826
Sterimol/B4: 4.92023	Sterimol/L: 13.3774

Surface and Volume Properties
Accessible surface: 432.344	Positive charged surface: 326.924	Negative charged surface: 105.42	Volume: 217.375
Hydrophobic surface: 340.688	Hydrophilic surface: 91.656

Pharmacophoric Properties
Hydrogen bond donors: 1	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.