MMsINC Database Search


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MMsINC code: MMs02319616

Type: Neutral
Formula: C₁₂H₂₀NO+

SMILES:

OCC[N+](Cc1ccccc1C)(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.329 kcal/mol

Physical Properties
Molecular Weight: 194.298 g/mol	logS: -1.39733	SlogP: 1.83012	Reactive groups: 0

Topological Properties
Globularity: 0.143836	Sterimol/B1: 2.18557	Sterimol/B2: 3.2992	Sterimol/B3: 3.30955
Sterimol/B4: 6.46774	Sterimol/L: 12.1131

Surface and Volume Properties
Accessible surface: 398.561	Positive charged surface: 307.135	Negative charged surface: 91.4261	Volume: 210.875
Hydrophobic surface: 325.391	Hydrophilic surface: 73.17

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.