MMsINC Database Search


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MMsINC code: MMs02323194

Type: Neutral
Formula: C₁₂H₂₀NO+

SMILES:

O(C)c1ccc(cc1)C[N+](CC)(C)C

InChI:

InChI=1/C12H20NO/c1-5-13(2,3)10-11-6-8-12(14-4)9-7-11/h6-9H,5,10H2,1-4H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7617 kcal/mol

Physical Properties
Molecular Weight: 194.298 g/mol	logS: -1.50354	SlogP: 2.5579	Reactive groups: 0

Topological Properties
Globularity: 0.0932872	Sterimol/B1: 2.5787	Sterimol/B2: 3.16375	Sterimol/B3: 4.10431
Sterimol/B4: 4.53831	Sterimol/L: 14.2919

Surface and Volume Properties
Accessible surface: 419.231	Positive charged surface: 337.628	Negative charged surface: 81.6026	Volume: 217.125
Hydrophobic surface: 346.744	Hydrophilic surface: 72.487

Pharmacophoric Properties
Hydrogen bond donors: 0	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.