MMsINC Database Search


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MMsINC code: MMs02215246

Type: Neutral
Formula: C₁₂H₂₀NO+

SMILES:

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

InChI:

InChI=1/C12H20NO/c1-13(2,3)10-9-11-5-7-12(14-4)8-6-11/h5-8H,9-10H2,1-4H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.953 kcal/mol

Physical Properties
Molecular Weight: 194.298 g/mol	logS: -1.2378	SlogP: 1.94387	Reactive groups: 0

Topological Properties
Globularity: 0.0767016	Sterimol/B1: 2.67465	Sterimol/B2: 3.03694	Sterimol/B3: 4.04587
Sterimol/B4: 4.77325	Sterimol/L: 14.2875

Surface and Volume Properties
Accessible surface: 434.124	Positive charged surface: 359.892	Negative charged surface: 74.2326	Volume: 218.125
Hydrophobic surface: 367.332	Hydrophilic surface: 66.792

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.