MMsINC Database Search


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MMsINC code: MMs02671140

Type: Neutral
Formula: C₁₂H₂₀NO+

SMILES:

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

InChI:

InChI=1/C12H20NO/c1-10(13(2,3)4)12(14)11-8-6-5-7-9-11/h5-10,12,14H,1-4H3/q+1/t10-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.959 kcal/mol

Physical Properties
Molecular Weight: 194.298 g/mol	logS: -1.25062	SlogP: 1.9102	Reactive groups: 0

Topological Properties
Globularity: 0.149368	Sterimol/B1: 2.08918	Sterimol/B2: 2.84739	Sterimol/B3: 4.38489
Sterimol/B4: 5.35758	Sterimol/L: 12.2972

Surface and Volume Properties
Accessible surface: 404.251	Positive charged surface: 293.673	Negative charged surface: 110.578	Volume: 214.5
Hydrophobic surface: 315.868	Hydrophilic surface: 88.383

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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.